
data_mo_HT43_0m

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'Copper(II) Hydrogen Sulfate'
_chemical_melting_point          ?
_chemical_formula_moiety         'Cu H2 O8 S2'
_chemical_formula_sum            'Cu H2 O8 S2'
_chemical_formula_weight         257.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   4.7530(2)
_cell_length_b                   8.5325(4)
_cell_length_c                   7.3719(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.0630(10)
_cell_angle_gamma                90
_cell_volume                     294.37(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1063
_cell_measurement_theta_min      3.685
_cell_measurement_theta_max      32.484

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.907
_exptl_crystal_F_000             254
_exptl_transmission_factor_min   0.6892
_exptl_transmission_factor_max   0.7490
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    4.420
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9734
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.685
_diffrn_reflns_theta_max         32.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1063
_reflns_number_gt                1009
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0243P)²+0.2498P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1063
_refine_ls_number_parameters     55
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0180
_refine_ls_wR_factor_ref         0.0515
_refine_ls_wR_factor_gt          0.0511
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.175
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.0000 0.5000 0.5000 0.00780(7) Uani 1 2 d S . P . .
S1 S 0.44306(7) 0.33175(4) 0.28612(4) 0.00679(8) Uani 1 1 d . . . . .
O1 O 0.4135(2) 0.16844(12) 0.23302(15) 0.0125(2) Uani 1 1 d . . . . .
O2 O 0.7407(2) 0.38159(14) 0.31308(16) 0.0147(2) Uani 1 1 d . . . . .
O3 O 0.3122(2) 0.36582(12) 0.44697(14) 0.00999(18) Uani 1 1 d . . . . .
O4 O 0.2809(3) 0.42088(14) 0.11773(15) 0.0160(2) Uani 1 1 d D . . . .
H1 H 0.226(6) 0.5200(17) 0.164(3) 0.019 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cu1 O2 1.9609(11) 3_766 ?
Cu1 O2 1.9609(11) . ?
Cu1 O3 1.9669(10) 3_666 ?
Cu1 O3 1.9669(10) 1_655 ?
Cu1 O1 2.3307(10) 4_666 ?
Cu1 O1 2.3307(10) 2_655 ?
S1 O1 1.4475(10) . ?
S1 O2 1.4572(11) . ?
S1 O3 1.4611(11) . ?
S1 O4 1.5425(11) . ?
O1 Cu1 2.3307(10) 2_645 ?
O3 Cu1 1.9669(10) 1_455 ?
O4 H1 0.964(9) . ?

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
O2 Cu1 O2 180.0 3_766 . ?
O2 Cu1 O3 87.93(5) 3_766 3_666 ?
O2 Cu1 O3 92.07(5) . 3_666 ?
O2 Cu1 O3 92.07(5) 3_766 1_655 ?
O2 Cu1 O3 87.93(5) . 1_655 ?
O3 Cu1 O3 180.0 3_666 1_655 ?
O2 Cu1 O1 88.27(5) 3_766 4_666 ?
O2 Cu1 O1 91.72(5) . 4_666 ?
O3 Cu1 O1 88.63(4) 3_666 4_666 ?
O3 Cu1 O1 91.37(4) 1_655 4_666 ?
O2 Cu1 O1 91.73(5) 3_766 2_655 ?
O2 Cu1 O1 88.28(5) . 2_655 ?
O3 Cu1 O1 91.37(4) 3_666 2_655 ?
O3 Cu1 O1 88.63(4) 1_655 2_655 ?
O1 Cu1 O1 180.0 4_666 2_655 ?
O1 S1 O2 111.33(7) . . ?
O1 S1 O3 112.09(6) . . ?
O2 S1 O3 111.84(6) . . ?
O1 S1 O4 104.23(7) . . ?
O2 S1 O4 107.62(7) . . ?
O3 S1 O4 109.35(6) . . ?
S1 O1 Cu1 140.51(7) . 2_645 ?
S1 O2 Cu1 136.24(7) . . ?
S1 O3 Cu1 136.05(7) . 1_455 ?
S1 O4 H1 106.1(15) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H1 S1 0.964(9) 2.822(11) 3.7668(12) 167(2) 2
O4 H1 O1 0.964(9) 1.673(11) 2.6233(16) 168(2) 2

_refine_diff_density_max         0.449
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.103



