
data_mo_HT40_3_0m_a

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   4.7988(8)
_cell_length_b                   7.8567(13)
_cell_length_c                   8.0566(14)
_cell_angle_alpha                77.856(10)
_cell_angle_beta                 87.016(10)
_cell_angle_gamma                89.821(10)
_cell_volume                     296.55(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1044
_cell_measurement_theta_min      2.590
_cell_measurement_theta_max      24.987

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.886
_exptl_crystal_F_000             254
_exptl_transmission_factor_min   0.6237
_exptl_transmission_factor_max   0.7453
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_absorpt_coefficient_mu    4.387
_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            6430
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.590
_diffrn_reflns_theta_max         24.987
_diffrn_reflns_theta_full        24.987
_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             1044
_reflns_number_gt                931
_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)+(0.0832P)²+2.2381P] 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         1044
_refine_ls_number_parameters     109
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1320
_refine_ls_wR_factor_gt          0.1287
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.062
_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 0.0000 0.5000 0.5000 0.0114(3) Uani 1 2 d S . P . .
Cu2 Cu 0.0000 0.0000 0.5000 0.0148(3) Uani 1 2 d S . P . .
S1 S 0.1017(3) 0.31277(19) 0.19377(19) 0.0109(4) Uani 1 1 d . . . . .
S2 S 0.4602(3) 0.21874(19) 0.65355(19) 0.0103(4) Uani 1 1 d . . . . .
O11 O 0.2514(9) 0.3543(6) 0.0294(6) 0.0164(10) Uani 1 1 d . . . . .
O12 O 0.1510(9) 0.1355(6) 0.2813(6) 0.0183(10) Uani 1 1 d . . . . .
O13 O 0.1663(9) 0.4419(6) 0.2927(6) 0.0167(10) Uani 1 1 d . . . . .
O14 O -0.2126(9) 0.3216(6) 0.1642(6) 0.0186(10) Uani 1 1 d D . . . .
H1 H -0.368(11) 0.349(10) 0.239(8) 0.022 Uiso 1 1 d D U . . .
O21 O 0.2990(9) 0.3772(6) 0.6375(6) 0.0152(10) Uani 1 1 d . . . . .
O22 O 0.7238(9) 0.2409(6) 0.5546(6) 0.0148(10) Uani 1 1 d . . . . .
O23 O 0.3013(9) 0.0720(6) 0.6235(6) 0.0192(10) Uani 1 1 d . . . . .
O24 O 0.5414(10) 0.1706(6) 0.8399(6) 0.0229(11) Uani 1 1 d D . . . .
H2 H 0.416(14) 0.226(10) 0.914(8) 0.027 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 O13 1.953(4) . ?
Cu1 O13 1.953(4) 2_566 ?
Cu1 O21 1.981(4) . ?
Cu1 O21 1.981(4) 2_566 ?
Cu1 O22 2.382(4) 2_666 ?
Cu1 O22 2.382(4) 1_455 ?
Cu2 O23 1.947(5) 2_556 ?
Cu2 O23 1.947(5) . ?
Cu2 O12 1.961(5) . ?
Cu2 O12 1.961(5) 2_556 ?
Cu2 O22 2.410(4) 1_455 ?
Cu2 O22 2.410(4) 2_656 ?
S1 O12 1.448(5) . ?
S1 O11 1.448(5) . ?
S1 O13 1.459(5) . ?
S1 O14 1.538(5) . ?
S2 O21 1.450(5) . ?
S2 O22 1.451(4) . ?
S2 O23 1.453(5) . ?
S2 O24 1.539(5) . ?
O14 H1 0.991(10) . ?
O22 Cu1 2.382(4) 1_655 ?
O22 Cu2 2.410(4) 1_655 ?
O24 H2 0.986(11) . ?

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
O13 Cu1 O13 180.0 . 2_566 ?
O13 Cu1 O21 91.69(19) . . ?
O13 Cu1 O21 88.31(19) 2_566 . ?
O13 Cu1 O21 88.31(19) . 2_566 ?
O13 Cu1 O21 91.69(19) 2_566 2_566 ?
O21 Cu1 O21 180.0 . 2_566 ?
O13 Cu1 O22 89.27(17) . 2_666 ?
O13 Cu1 O22 90.73(17) 2_566 2_666 ?
O21 Cu1 O22 89.23(17) . 2_666 ?
O21 Cu1 O22 90.77(17) 2_566 2_666 ?
O13 Cu1 O22 90.73(17) . 1_455 ?
O13 Cu1 O22 89.27(17) 2_566 1_455 ?
O21 Cu1 O22 90.77(17) . 1_455 ?
O21 Cu1 O22 89.23(17) 2_566 1_455 ?
O22 Cu1 O22 180.0 2_666 1_455 ?
O23 Cu2 O23 180.0 2_556 . ?
O23 Cu2 O12 87.3(2) 2_556 . ?
O23 Cu2 O12 92.7(2) . . ?
O23 Cu2 O12 92.7(2) 2_556 2_556 ?
O23 Cu2 O12 87.3(2) . 2_556 ?
O12 Cu2 O12 180.0 . 2_556 ?
O23 Cu2 O22 90.13(17) 2_556 1_455 ?
O23 Cu2 O22 89.87(17) . 1_455 ?
O12 Cu2 O22 92.24(17) . 1_455 ?
O12 Cu2 O22 87.76(17) 2_556 1_455 ?
O23 Cu2 O22 89.87(17) 2_556 2_656 ?
O23 Cu2 O22 90.13(17) . 2_656 ?
O12 Cu2 O22 87.76(17) . 2_656 ?
O12 Cu2 O22 92.24(17) 2_556 2_656 ?
O22 Cu2 O22 180.0 1_455 2_656 ?
O12 S1 O11 111.7(3) . . ?
O12 S1 O13 113.4(3) . . ?
O11 S1 O13 109.9(3) . . ?
O12 S1 O14 105.4(3) . . ?
O11 S1 O14 108.0(3) . . ?
O13 S1 O14 108.1(3) . . ?
O21 S2 O22 113.7(3) . . ?
O21 S2 O23 113.2(3) . . ?
O22 S2 O23 111.6(3) . . ?
O21 S2 O24 106.2(3) . . ?
O22 S2 O24 104.8(3) . . ?
O23 S2 O24 106.5(3) . . ?
S1 O12 Cu2 131.4(3) . . ?
S1 O13 Cu1 133.8(3) . . ?
S1 O14 H1 129(5) . . ?
S2 O21 Cu1 139.5(3) . . ?
S2 O22 Cu1 124.3(3) . 1_655 ?
S2 O22 Cu2 123.1(2) . 1_655 ?
Cu1 O22 Cu2 110.14(16) 1_655 1_655 ?
S2 O23 Cu2 145.4(3) . . ?
S2 O24 H2 111(5) . . ?

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
O14 H1 O13 0.991(10) 2.39(4) 3.305(6) 153(6) 1_455
O14 H1 O21 0.991(10) 2.58(7) 3.137(6) 116(5) 2_566
O14 H1 O22 0.991(10) 2.56(7) 3.074(6) 112(5) 1_455
O24 H2 O11 0.986(11) 1.68(2) 2.654(6) 168(8) 1_556

_refine_diff_density_max         1.757
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.218



