A compressed octahedral cobalt(II) complex in the crystal structure of diaqua[6,6'-sulfanediylbis(2,2'-bipyridine)]cobalt(II) dinitrate
Li, Guo-Ling; Sato, Osamu; Acta Crystallographica Section E 73 (2017) 993–995; doi:10.1107/S2056989017008428

data_2242258
_publ_section_title
;
 A compressed octahedral cobalt(II) complex in the crystal structure of
 diaqua[6,6'-sulfanediylbis(2,2'-bipyridine)]cobalt(II) dinitrate
;
_journal_coeditor_code           WM5395
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              993
_journal_page_last               995
_journal_paper_doi               10.1107/S2056989017008428
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Co (C20 H14 N4 S) (H2 O)2] (N O3)2'
_chemical_formula_moiety         'C20 H18 Co N4 O2 S 2+, 2(N O3 -)'
_chemical_formula_sum            'C20 H18 Co N6 O8 S'
_chemical_formula_weight         561.39
_chemical_name_systematic
;
Diaqua[6,6'-sulfanediylbis(2,2'-bipyridine)]cobalt(II) dinitrate
;
_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   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 110.50(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.412(3)
_cell_length_b                   11.421(2)
_cell_length_c                   15.441(3)
_cell_measurement_reflns_used    5682
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4662
_cell_measurement_theta_min      3.0651
_cell_volume                     2215.4(9)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         3.065
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrystalClear</i>; Rigaku, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.421
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5045
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0400P)^2^+0.5240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                3984
_reflns_number_total             5045
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5395sup1.cif
_cod_data_source_block           I
_cod_database_code               2242258
_cod_database_fobs_code          2242258
_shelx_estimated_absorpt_t_min   0.870
_shelx_estimated_absorpt_t_max   0.903
_shelx_hkl_checksum              83857
_shelx_res_checksum              65635
_shelxl_version_number           2014/6