##############################################################################
###      FullProf-generated CIF output file  (version: February 2008)      ###
###      Template of CIF submission form for structure report              ###
##############################################################################
 
# This file has been generated using FullProf.2k taking one example of 
# structure report provided by Acta Cryst. It is given as a 'template' with 
# filled structural items. Many other items are left unfilled and it is the  
# responsibility of the user to properly fill or suppress them. In principle 
# all question marks '?' should be replaced by the appropriate text or 
# numerical value depending on the kind of CIF item. 
# See the document: cif_core.dic (URL: http://www.iucr.org) for details. 
 
# Please notify any error or suggestion to: 
#           Juan Rodriguez-Carvajal (jrc@ill.eu)
# Improvements will be progressively added as needed.
 
#=============================================================================
 data_global
#=============================================================================
 
# PROCESSING SUMMARY (IUCr Office Use Only)
 
_journal_data_validation_number      ?
 
_journal_date_recd_electronic        ?
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code             ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              ?
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?
 
#=============================================================================
 
# 1. SUBMISSION DETAILS
 
_publ_contact_author_name            ?  # Name of author for correspondence
_publ_contact_author_address            # Address of author for correspondence
; ?
;
_publ_contact_author_email           ?
_publ_contact_author_fax             ?
_publ_contact_author_phone           ?
 
_publ_contact_letter
; ?
;
 
_publ_requested_journal              ?
_publ_requested_coeditor_name        ?
_publ_requested_category             ?   # Acta C: one of CI/CM/CO/FI/FM/FO
 
 
# Definition of non standard CIF items (Reliability indices used in FULLPROF) 
 
loop_ 
_publ_manuscript_incl_extra_item
_publ_manuscript_incl_extra_info
_publ_manuscript_incl_extra_defn
#      Name                               Explanation                 Standard?
#     ------                              -----------                 ---------
 '_pd_proc_ls_prof_cR_factor'    'Prof. R-factor CORRECTED for background'   no
 '_pd_proc_ls_prof_cwR_factor'   'wProf.R-factor CORRECTED for background'   no
 '_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background'   no
 '_pd_proc_ls_prof_chi2'         'Chi-square for all considered points'      no
 '_pd_proc_ls_prof_echi2'        'Chi-2 for points with Bragg contribution'  no
#=============================================================================
 
 
#=============================================================================
 
# 4. TEXT
 
_publ_section_synopsis
;  ?
;
_publ_section_abstract
; ?
;          
_publ_section_comment
; ?
;
_publ_section_exptl_prep      # Details of the preparation of the sample(s)
                              # should be given here. 
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_references
; ?
;
_publ_section_figure_captions
; ?
;
_publ_section_acknowledgements
; ?
;
 
#=============================================================================
 
#=============================================================================
# If more than one structure is reported, the remaining sections should be 
# completed per structure. For each data set, replace the '?' in the
# data_? line below by a unique identifier.
 
data_EuCoCl(Gly)2                  
 
#=============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             ?
_chemical_formula_moiety          C8H16ClCoEuO6
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_iupac           ?
_chemical_formula_sum             'C8 H16 Cl Co Eu O6'
_chemical_formula_weight          454.56
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and 
                                          # natural products
 
loop_
    _atom_type_symbol               
    _atom_type_scat_Cromer_Mann_a1 
    _atom_type_scat_Cromer_Mann_b1 
    _atom_type_scat_Cromer_Mann_a2 
    _atom_type_scat_Cromer_Mann_b2 
    _atom_type_scat_Cromer_Mann_a3 
    _atom_type_scat_Cromer_Mann_b3 
    _atom_type_scat_Cromer_Mann_a4 
    _atom_type_scat_Cromer_Mann_b4 
    _atom_type_scat_Cromer_Mann_c 
    _atom_type_scat_dispersion_real 
    _atom_type_scat_dispersion_imag 
    _atom_type_scat_source          
h      0.49300  10.51090   0.32291  26.12570   0.14019   3.14236
       0.04081  57.79970   0.00304   0.00000   0.00000
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c      2.31000  20.84390   1.02000  10.20750   1.58860   0.56870
       0.86500  51.65120   0.21560   0.00200   0.00200
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o      3.04850  13.27710   2.28680   5.70110   1.54630   0.32390
       0.86700  32.90890   0.25080   0.00800   0.00600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
eu    24.62740   2.38790  19.08860   0.19420  13.76030  13.75460
       2.92270 123.17400   2.57450  -0.54200   3.66900
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
co    12.28410   4.27910   7.34090   0.27840   4.00340  13.53590
       2.34880  71.16920   1.01180   0.29900   0.97300
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
cl    11.46040   0.01040   7.19640   1.16620   6.25560  18.51940
       1.64550  47.77840  -9.55740   0.13200   0.15900
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'C 2/c'
_symmetry_space_group_name_Hall      '-C 2yc'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y,-z+1/2'
'-x,-y,-z'
'x,-y,z+1/2'
'x+1/2,y+1/2,z'
'-x+1/2,y+1/2,-z+1/2'
'-x+1/2,-y+1/2,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       18.05076(10)
_cell_length_b                       11.58354(6)
_cell_length_c                       14.95352(7)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     121.9316(4)
_cell_angle_gamma                    90.00000
_cell_volume                         2653.53(2)
_cell_formula_units_Z                8
_cell_measurement_temperature        293
_cell_special_details
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.
 
_pd_spec_size_axial               ?       # perpendicular to 
                                          # equatorial plane
_pd_spec_size_equat               ?       # parallel to 
                                          # scattering vector
                                          # in transmission
_pd_spec_size_thick               ?       # parallel to 
                                          # scattering vector
                                          # in reflection
 
# The next five fields are character fields that describe the specimen.
 
_pd_spec_mounting                         # This field should be
                                          # used to give details of the 
                                          # container.
; ?
;
_pd_spec_mount_mode               ?       # options are 'reflection'
                                          # or 'transmission'
_pd_spec_shape                    ?       # options are 'cylinder' 
                                          # 'flat_sheet' or 'irregular'
_pd_char_particle_morphology      ?
_pd_char_colour                   ?       # use ICDD colour descriptions
 
# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        
 
_pd_prep_cool_rate                ?
_pd_prep_pressure                 ?
_pd_prep_temperature              ?
 
# The next four fields are normally only needed for transmission experiments.
 
_exptl_absorpt_coefficient_mu        ?
_exptl_absorpt_correction_type       ?
_exptl_absorpt_process_details       ?
_exptl_absorpt_correction_T_min      ?
_exptl_absorpt_correction_T_max      ?
_exptl_crystal_density_diffrn       2.276
_exptl_crystal_colour               'pink'
 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
; ?
;
 
# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
 
_pd_instr_location
; ?
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;
_diffrn_radiation_wavelength      0.666332 
_diffrn_ambient_temperature          293
_diffrn_source                   'CRISTAL  Beamline, SOLEIL' 
_diffrn_radiation_type           'Synchrotron'  
_diffrn_source_target            ? # Put here the chemical symbol of the anode
 
_diffrn_radiation_monochromator      ?
_diffrn_measurement_device_type      'CRISTAL  Beamline, SOLEIL'
_diffrn_measurement_method           ?
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_diffrn_detector                     ?
_diffrn_detector_type                ?   # make or model of detector
_diffrn_reflns_theta_min          3.10
_diffrn_reflns_theta_max          36.0

_pd_meas_scan_method                 ?   # options are 'step', 'cont',
                                         # 'tof', 'fixed' or
                                         # 'disp' (= dispersive)
_pd_meas_special_details
;  ?
;
 
#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.
 
_pd_meas_number_of_points         16450
_pd_meas_2theta_range_min         3.10000
_pd_meas_2theta_range_max         35.99800
_pd_meas_2theta_range_inc         0.002000
 
#=============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
; ?
;
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
; ?
;
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      ?
_pd_proc_ls_background_function   ?
_pd_proc_ls_pref_orient_corr
; ?
;
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor               10.2674
_pd_proc_ls_prof_wR_factor              13.4191
_pd_proc_ls_prof_wR_expected            12.1364
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor               19.7754
_pd_proc_ls_prof_cwR_factor              21.6206
_pd_proc_ls_prof_cwR_expected            19.5539
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 1.2226
_pd_proc_ls_prof_echi2                1.1911
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 6.0639
_refine_ls_number_reflns                  1143
_refine_ls_number_parameters                42
_refine_ls_number_restraints                 0
_refine_ls_hydrogen_treatment            constr
_refine_ls_goodness_of_fit_all             1.22  
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min                3.1035
_pd_proc_2theta_range_max               36.0015
_pd_proc_2theta_range_inc              0.002000
_pd_proc_wavelength                    0.666332
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 A_1   0.35204     0.70797     0.60937     0.056(3)    1.00000    Uiso H   
 A_2   0.38467     0.72298     0.56569     0.056(3)    1.00000    Uiso C   
 A_3   0.46061     0.65621     0.60622     0.056(3)    1.00000    Uiso O   
 A_4   0.33720     0.69899     0.48266     0.056(3)    1.00000    Uiso H   
 A_5   0.40420     0.85090     0.57047     0.056(3)    1.00000    Uiso C   
 A_6   0.45284     0.87029     0.52220     0.056(3)    1.00000    Uiso O   
 A_7   0.44080     0.87931     0.65383     0.056(3)    1.00000    Uiso H   
 A_8   0.34930     0.89440     0.53440     0.056(3)    1.00000    Uiso H   
 A_9   0.40274     0.86394     0.41146     0.056(3)    1.00000    Uiso C   
 A_10   0.35177     0.79629     0.38308     0.056(3)    1.00000    Uiso H   
 A_11   0.46426     0.83604     0.37645     0.056(3)    1.00000    Uiso C   
 A_12   0.36951     0.94654     0.37567     0.056(3)    1.00000    Uiso H   
 A_13   0.51186     0.72485     0.42517     0.056(3)    1.00000    Uiso O   
 A_14   0.50943     0.90937     0.39597     0.056(3)    1.00000    Uiso H   
 A_15   0.42660     0.82537     0.28995     0.056(3)    1.00000    Uiso H   
 B_1   0.69242     0.64033     0.29346     0.039(3)    1.00000    Uiso H   
 B_2   0.66217     0.62949     0.34044     0.039(3)    1.00000    Uiso C   
 B_3   0.58878     0.55937     0.28323     0.039(3)    1.00000    Uiso O   
 B_4   0.64219     0.71665     0.35026     0.039(3)    1.00000    Uiso H   
 B_5   0.72964     0.58392     0.44609     0.039(3)    1.00000    Uiso C   
 B_6   0.68502     0.54138     0.49395     0.039(3)    1.00000    Uiso O   
 B_7   0.76220     0.52450     0.43780     0.039(3)    1.00000    Uiso H   
 B_8   0.77589     0.65318     0.49374     0.039(3)    1.00000    Uiso H   
 B_9   0.72417     0.56833     0.60365     0.039(3)    1.00000    Uiso C   
 B_10   0.79169     0.53512     0.65134     0.039(3)    1.00000    Uiso H   
 B_11   0.67005     0.51316     0.64026     0.039(3)    1.00000    Uiso C   
 B_12   0.72674     0.66243     0.61705     0.039(3)    1.00000    Uiso H   
 B_13   0.58201     0.55278     0.57723     0.039(3)    1.00000    Uiso O   
 B_14   0.69809     0.53532     0.72410     0.039(3)    1.00000    Uiso H   
 B_15   0.67362     0.41905     0.63474     0.039(3)    1.00000    Uiso H   
 AB   0.52235(10) 0.53876(14) 0.38721(13) 0.0035(9)   1.00000    Uiso EU  
 CD   0.5428(2)   0.7192(3)   0.5761(3)   0.038(2)     1.00000    Uiso CO  
 EF   0.6596(4)   0.8101(6)   0.7087(5)   0.063(3)     1.00000    Uiso CL  
 
 
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
#=============================================================================
 
# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 
 
_geom_special_details                ?
 
loop_
   _geom_bond_atom_site_label_1
   _geom_bond_atom_site_label_2
   _geom_bond_distance
   _geom_bond_site_symmetry_2
   _geom_bond_publ_flag

A_3   A_2   1.40204(7)       1_555  ?
A_2   A_5   1.51603(8)       1_555  ?
A_5   A_6   1.41869(6)       1_555  ?
A_6   A_9   1.40758(9)       1_555  ?
A_9   A_11  1.49220(6)       1_555  ?
A_11  A_13  1.50523(6)       1_555  ?

A_1   A_2   1.100       1_555  ?
A_4   A_2   1.107       1_555  ?
A_5   A_7   1.107       1_555  ?
A_5   A_8   0.981       1_555  ?
A_9   A_10  1.107       1_555  ?
A_9   A_12  1.105       1_555  ?
A_11  A_14  1.104       1_555  ?
A_11  A_15  1.104       1_555  ?


B_3   B_2   1.39560(7)       1_555  ?
B_2   B_5   1.49079(9)       1_555  ?
B_5   B_6   1.41896(5)       1_555  ?
B_6   B_9   1.43579(8)       1_555  ?
B_9   B_11  1.49270(6)       1_555  ?
B_11  B_13  1.42830(9)       1_555  ?


B_1   B_2   1.101       1_555  ?
B_4   B_2   1.107       1_555  ?
B_5   B_7   0.955       1_555  ?
B_5   B_8   1.104       1_555  ?
B_9   B_10  1.105       1_555  ?
B_9   B_12  1.104       1_555  ?
B_11  B_14  1.105       1_555  ?
B_11  B_15  1.097       1_555  ?



AB    B_3   2.426(2)          1_555  ?
AB    B_3   2.2734(14)        2_655  ?
AB    B_6   2.4926(15)        1_555  ?
AB    A_3   2.2744(16)        3_666 ?
AB    A_13  2.2624(17)        1_555  ?
AB    B_13  2.4542(18)        1_555  ?
AB    B_13  2.453(2)          3_666 ?

CD    A_3   1.909(5)          1_555  ?
CD    A_6   2.228(3)          1_555  ?
CD    A_13  2.019(5)          1_555  ?
CD    B_13  2.051(4)          1_555  ?
CD    EF    2.250(6)          1_555  ?


loop_
   _geom_angle_atom_site_label_1
   _geom_angle_atom_site_label_2
   _geom_angle_atom_site_label_3
   _geom_angle
   _geom_angle_site_symmetry_1
   _geom_angle_site_symmetry_3
   _geom_angle_publ_flag

A_3  A_2  A_5  111.6535(8)    1_555    1_555 ?
A_2  A_5  A_6  108.7720(6)    1_555    1_555 ?
A_5  A_6  A_9  113.8826(9)    1_555    1_555 ?
A_6  A_9 A_11  106.8445(8)    1_555    1_555 ?
A_9 A_11 A_13  110.8380(7)    1_555    1_555 ?

B_3  B_2  B_5  114.9662(13)    1_555    1_555 ?
B_2  B_5  B_6  107.0956(8)    1_555    1_555 ?
B_5  B_6  B_9  115.6617(8)    1_555    1_555 ?
B_6  B_9 B_11  107.6866(8)    1_555    1_555 ?
B_9 B_11 B_13  109.6335(10)    1_555    1_555 ?


#=============================================================================
 
#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================
 
# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
