Crystal structure of <i>cis</i>-tetraaquadichloridocobalt(II) sulfolane disolvate
Boudraa, Mhamed; Bouacida, Sofiane; Bouchareb, Hasna; Merazig, Hocine; Chtoun, El Hossain; Acta Crystallographica Section E 71 (2015) m16–m17; doi:10.1107/S2056989014027753

data_2240358
_publ_section_title
;
 Crystal structure of <i>cis</i>-tetraaquadichloridocobalt(II) sulfolane
 disolvate
;
_journal_coeditor_code           IM2458
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m16
_journal_page_last               m17
_journal_paper_doi               10.1107/S2056989014027753
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Co Cl2 (H2 O1)4], 2C4 H8 O2 S'
_chemical_formula_moiety         'Cl2 Co H8 O4, 2(C4 H8 O2 S)'
_chemical_formula_sum            'C8 H24 Cl2 Co O8 S2'
_chemical_formula_weight         442.22
_chemical_name_systematic
;
<i>cis</i>-Tetraaquadichloridocobalt(II) sulfolane disolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 118.734(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.062(2)
_cell_length_b                   9.4284(10)
_cell_length_c                   10.5882(13)
_cell_measurement_reflns_used    5148
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      35.10
_cell_measurement_theta_min      2.45
_cell_volume                     1756.2(3)
_computing_cell_refinement
;
SAINT (Bruker, 2011)
;
_computing_data_collection
;
APEX2 (Bruker, 2011)
;
_computing_data_reduction
;
SAINT (Bruker, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg & Berndt,
2001)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR2002 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20238
_diffrn_reflns_theta_full        39.03
_diffrn_reflns_theta_max         39.03
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.548
_exptl_absorpt_correction_T_max  0.7477
_exptl_absorpt_correction_T_min  0.6488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.896
_refine_diff_density_min         -1.442
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         5090
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.073
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0666P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                3409
_reflns_number_total             5090
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2458sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2240358
_cod_database_fobs_code          2240358