Crystal structure of CdSO~4~(H~2~O): a redetermination
Theppitak, Chatphorn; Chainok, Kittipong; Acta Crystallographica Section E 71 (2015) i8–i9; doi:10.1107/S2056989015016904

data_2241132
_publ_section_title
;
 Crystal structure of CdSO~4~(H~2~O): a redetermination
;
_journal_coeditor_code           WM5211
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i8
_journal_page_last               i9
_journal_paper_doi               10.1107/S2056989015016904
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'Cd S O4 (H2 O)'
_chemical_formula_moiety         'Cd H2 O5 S'
_chemical_formula_sum            'Cd H2 O5 S'
_chemical_formula_weight         226.48
_chemical_name_common
;
Cadmium sulfate monohydrate
;
_chemical_name_systematic
;
Poly[(\m~2~-aqua)(\m~4~-sulfato)cadmium]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
;
_cell_angle_alpha                90
_cell_angle_beta                 122.2440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6195(3)
_cell_length_b                   7.4517(3)
_cell_length_c                   8.1457(3)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    296
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      3.16
_cell_volume                     391.17(3)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution    'coordinates taken from previous refinement'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.5
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII D8 QUEST CMOS'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'graphiteDouble Bounce Multilayer Mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17459
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.697
_diffrn_reflns_theta_min         3.161
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.008
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.846
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1004
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0128
_refine_ls_R_factor_gt           0.0115
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0107P)^2^+0.2955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0260
_refine_ls_wR_factor_ref         0.0263
_reflns_number_gt                958
_reflns_number_total             1004
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5211sup1.cif
_cod_data_source_block           I
_cod_database_code               2241132
_shelx_hkl_checksum              93169
_shelx_res_checksum              16954
_shelxl_version_number           2014/6
_cod_database_fobs_code 2241132