#=======================================================================
data_global
#=======================================================================

_audit_creation_method                   'Jana2006 Version : 05/01/2014'


# 1. PROCESSING SUMMARY (IUCr Office Use Only)

_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_paper_category                  ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                      ?
_journal_name_full                       'JOurnal of the American Chemical Society'
_journal_year                            ?
_journal_volume                          ?
_journal_issue                           ?
_journal_page_first                      ?
_journal_page_last                       ?
_journal_suppl_publ_number               ?
_journal_suppl_publ_pages                ?

#=======================================================================

# 2. SUBMISSION DETAILS

_publ_contact_author_name                'Tom Nilges'
_publ_contact_author_address
; ?
;
_publ_contact_author_email               'tom.nilges@lrz.tum.de'
_publ_contact_author_fax                 '+49-89/28913762'
_publ_contact_author_phone               '+49-89/28913110'

_publ_requested_journal                  'Journal of the American Chemical Society'
_publ_requested_category                 ?

_publ_contact_letter
; ?
;

#=======================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; Ultrafast Li-ion Mobility and Metal to Semiconductor Transition in Li@CdP2 Phases
;
_publ_section_title_footnote
; ?
;
loop_
 _publ_author_name
 _publ_author_footnote
 _publ_author_address
 ?       # Nadine Eckstein, Ilona Krueger, Frederik Bachhuber,Richard Weihrich, Leo van Wuellen§, Tom Nilges*,
; ?      # footnote
;
; ?      # 
Nadine Eckstein, Ilona Krueger, Tom Nilges*, 
Fachgebiet Synthese und Charakterisierung innovativer Materialien
TU Muenchen
Lichtenbergstraße 4
85747 Garching
Germany

Frederik Bachhuber, Richard Weihrich
Fakultaet für Chemie und Pharmazie
Universitaet Regensburg
Universitaetsstraße 31
93040 Regensburg
Germany



Leo van Wuellen§
Professur für Chemische Physik funktioneller Materialien am Lehrstuhl CPM,
Universitaet Augsburg
Universitaetsstr. 1
86159 Augsburg
Germany

;

#=======================================================================

# 4. TEXT

_publ_section_synopsis
; ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_introduction
; ?
;
_publ_section_experimental
; ?
;
_publ_section_exptl_prep
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_exptl_solution
; ?
;
_publ_section_discussion
; ?
;
_publ_section_acknowledgements
; ?
;
_publ_section_references
;
Petricek, V., Dusek, M. & Palatinus L. (2006). Jana2006.
Structure Determination Software Programs.
Institute of Physics, Praha, Czech Republic.

Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790.

# enable this reference if Diamond ver. 2 was used for visualization
#Brandenburg, K. (1999). DIAMOND. Version. 2.1c.
#Crystal Impact GbR, Bonn, Germany.

# enable this reference if Diamond ver. 3 was used for visualization
#Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3.
#Crystal Impact GbR, Postfach 1251, D-53002 Bonn, Germany.

# enable this reference if SIR97 was used for solving of the structure
#Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C.,
#Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997).
#SIR97. A Package for Crystal Structure Solution by Direct Methods
#and Refinement, Bari, Rome, Italy.

# use this reference if SIR2002 was used for solving of the structure
#Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G., Giacovazzo, C.,
#Polidori, G., Spagna, R.
#SIR2002: the program, J. Appl. Cryst, (2003). 36, 1103

# enable this reference if bond valences were calculated
#Brown, I. D. (1996). J. Appl. Cryst. 29, 479-480.

# enable this reference if Xshape wase used for crystal shape refinement
#Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany.


# enable this reference if Flack coefficient was refined
#Flack, H. D. (1983). Acta Cryst. A39, 876-881.
;
_publ_section_figure_captions
; ?
;
_publ_section_table_legends
; ?
;

#=======================================================================
data_I
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Cd1 P2'
_chemical_formula_weight                 174.4
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   tetragonal
_symmetry_space_group_name_H-M           'I 41 2 2'
_symmetry_space_group_name_Hall          'I 41b;2bw'
_symmetry_Int_Tables_number              98

loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
 1   x,y,z
 2   -x+1/2,-y+1/2,z+1/2
 3   -y,x+1/2,z+1/4
 4   y+1/2,-x,z+3/4
 5   -x+1/2,y,-z+3/4
 6   x,-y+1/2,-z+1/4
 7   y+1/2,x+1/2,-z+1/2
 8   -y,-x,-z
 9   x+1/2,y+1/2,z+1/2
 10  -x,-y,z
 11  -y+1/2,x,z+3/4
 12  y,-x+1/2,z+1/4
 13  -x,y+1/2,-z+1/4
 14  x+1/2,-y,-z+3/4
 15  y,x,-z
 16  -y+1/2,-x+1/2,-z+1/2

_cell_length_a                           7.6508(5)
_cell_length_b                           7.6508(5)
_cell_length_c                           4.4421(2)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             260.02(3)

loop_
 _jana_cell_twin_matrix_id
 _jana_cell_twin_volume_fraction
 _jana_cell_twin_matrix_1_1
 _jana_cell_twin_matrix_1_2
 _jana_cell_twin_matrix_1_3
 _jana_cell_twin_matrix_2_1
 _jana_cell_twin_matrix_2_2
 _jana_cell_twin_matrix_2_3
 _jana_cell_twin_matrix_3_1
 _jana_cell_twin_matrix_3_2
 _jana_cell_twin_matrix_3_3
 ? ? ? ? ? ? ? ? ? ? ?
_cell_formula_units_Z                    4

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            123
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            4.4525
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     312

_exptl_absorpt_coefficient_mu            9.23
_exptl_crystal_description               'needle-shaped'
_exptl_crystal_size_max                  0.4
_exptl_crystal_size_mid                  0.1
_exptl_crystal_size_min                  0.1
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    'metallic black'
_exptl_absorpt_correction_type           none
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              123
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71069
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-cycle diffractometer'
_diffrn_measurement_device_type          'Bruker CCD'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               'phi- and omega-rotation'
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    8794
_diffrn_reflns_theta_min                 3.76
_diffrn_reflns_theta_max                 47.39
_diffrn_reflns_theta_full                40.04
_diffrn_measured_fraction_theta_max      0.92
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.0277
_diffrn_reflns_av_unetI/netI             ?
_diffrn_reflns_limit_h_min               -15
_diffrn_reflns_limit_h_max               14
_diffrn_reflns_limit_k_min               -14
_diffrn_reflns_limit_k_max               14
_diffrn_reflns_limit_l_min               -5
_diffrn_reflns_limit_l_max               8
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

_diffrn_reflns_av_sigmaI/netI            0.0142

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     571
_reflns_number_gt                        541
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         Fsqd
_refine_ls_R_factor_gt                   0.0298
_refine_ls_wR_factor_gt                  0.0754
_refine_ls_R_factor_all                  0.0316
_refine_ls_wR_factor_ref                 0.0759
_refine_ls_goodness_of_fit_ref           2.52
_refine_ls_goodness_of_fit_gt            2.57
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 571
_refine_ls_number_parameters             9
_refine_ls_number_restraints             0
_refine_ls_number_constraints            0
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(I)+0.0004I²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0193
_refine_ls_shift/su_mean                 0.0090
_refine_diff_density_max                 1.32
_refine_diff_density_min                 -1.67
_refine_ls_extinction_method             'none'
_refine_ls_extinction_coef               ?
_refine_ls_abs_structure_details
;  220 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Cd  -0.8075  1.2024
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 P    0.1023  0.0942
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Cd1 Cd 0 0 0 Uani 0.01146(7) 4 1 d . . .
  P1 P 0.42610(10) 0.25 0.125 Uani 0.00439(17) 8 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 Cd1 Cd 0.01388(12) 0.01388(12) 0.00661(13) -0.00825(12) 0 0
 P1 P 0.0041(3) 0.0043(3) 0.0048(3) 0 0 -0.0004(2)


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Cd1 P1 . 9_444 2.5986(3) ?
  Cd1 P1 . 2_554 2.5986(3) ?
  Cd1 P1 . 3_545 2.5986(3) ?
  Cd1 P1 . 12_555 2.5986(3) ?
  P1 P1 . 11_554 2.2054(7) ?
  P1 P1 . 12_555 2.2054(7) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  P1 Cd1 P1 9_444 . 2_554 100.264(6) ?
  P1 Cd1 P1 9_444 . 3_545 95.201(19) ?
  P1 Cd1 P1 9_444 . 12_555 136.99(2) ?
  P1 Cd1 P1 2_554 . 3_545 136.99(2) ?
  P1 Cd1 P1 2_554 . 12_555 95.201(19) ?
  P1 Cd1 P1 3_545 . 12_555 100.264(6) ?
  Cd1 P1 Cd1 9_555 . 11_554 154.87(3) ?
  Cd1 P1 P1 9_555 . 11_554 90.346(17) ?
  Cd1 P1 P1 9_555 . 12_555 105.058(16) ?
  Cd1 P1 P1 11_554 . 11_554 105.058(16) ?
  Cd1 P1 P1 11_554 . 12_555 90.346(17) ?
  P1 P1 P1 11_554 . 12_555 104.69(4) ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?



#=======================================================================

