Cobalt hydrogen selenite chloride dihydrate, Co(HSeO~3~)Cl·2H~2~O
Johnston, Magnus G.; Harrison, William T. A.; Acta Crystallographica Section E 59 (2003) i62–i64; doi:10.1107/S1600536803006378

data_2201769
_publ_section_title
;
 Cobalt hydrogen selenite chloride dihydrate,
 Co(HSeO~3~)Cl&#x00B7;2H~2~O
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i62
_journal_page_last               i64
_journal_paper_doi               10.1107/S1600536803006378
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Co (H Se O3) Cl, 2H2 O'
_chemical_formula_moiety         'H Cl1 Co1 Se O3, 2H2 O'
_chemical_formula_structural     'Co (H Se O3) Cl, 2H2 O'
_chemical_formula_sum            'Cl Co H5 O5 Se'
_chemical_formula_weight         258.38
_chemical_name_systematic        ?
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.3384(4)
_cell_length_b                   17.3447(7)
_cell_length_c                   7.3198(3)
_cell_measurement_reflns_used    5736
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.48
_cell_measurement_theta_min      3.54
_cell_volume                     1185.60(9)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and ATOMS (Shape Software, 1999)'
_computing_publication_material  SHELXS97
_computing_structure_refinement  'SHELXS97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11031
_diffrn_reflns_theta_full        32.49
_diffrn_reflns_theta_max         32.49
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    9.422
_exptl_absorpt_correction_T_max  0.519
_exptl_absorpt_correction_T_min  0.137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.938
_refine_ls_extinction_coef       0.0007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         2199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0396P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                1923
_reflns_number_total             2199
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6090.cif
_cod_data_source_block           I
_cod_original_formula_sum        'H5 Cl Co O5 Se'
_cod_database_code               2201769
_cod_database_fobs_code          2201769