Crystal structure of aquatris(isonicotinamide-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II) 2.5-hydrate
Neumann, Tristan; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 72 (2016) 1263–1266; doi:10.1107/S2056989016012470

data_2241807
_publ_section_title
;
 Crystal structure of
 aquatris(isonicotinamide-\k<i>N</i>)bis(thiocyanato-\k<i>N</i>)cobalt(II)
 2.5-hydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1263
_journal_page_last               1266
_journal_paper_doi               10.1107/S2056989016012470
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Co (N C S)2 (C6 H6 N2 O)3 (H2 O)], 2.5H2 O'
_chemical_formula_moiety         'C20 H20 Co N8 O4 S2, 2.5(H2 O)'
_chemical_formula_sum            'C20 H25 Co N8 O6.5 S2'
_chemical_formula_weight         604.53
_chemical_name_systematic
;
Aquatris(isonicotinamide-\k<i>N</i>)bis(thiocyanato-\k<i>N</i>)cobalt(II)
2.5-hydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 97.327(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.2539(16)
_cell_length_b                   13.1442(8)
_cell_length_c                   20.7913(16)
_cell_measurement_reflns_used    6260
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      56
_cell_measurement_theta_min      4.3
_cell_volume                     5218.8(7)
_computing_cell_refinement
;
X-AREA (Stoe, 2008)
;
_computing_data_collection
;
X-AREA (Stoe, 2008)
;
_computing_data_reduction
;
X-AREA (Stoe, 2008)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29661
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.016
_diffrn_reflns_theta_min         2.627
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_T_max  0.9200
_exptl_absorpt_correction_T_min  0.7751
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-SHAPE and X-RED32; Stoe, 2008)
;
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.552
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         6260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0525P)^2^+5.5230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                5098
_reflns_number_total             6260
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5313sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C20 H25 Co N8 O6.50 S2'
_cod_database_code               2241807
_cod_database_fobs_code          2241807
_shelx_hkl_checksum              10750
_shelx_res_checksum              47512
_shelxl_version_number           2.014