Crystal structure of tetra-kis-(isonicotinamide-κN)bis-(thio-cyanato-κN)cobalt(II)-isonicotinamide-ethanol (1/2/1).
Neumann, Tristan; Jess, Inke; Näther, Christian; Acta crystallographica. Section E, Crystallographic communications 72 (2016) 1077–1080; doi:10.1107/S2056989016010951

data_2311339
_publ_section_title
;
 Crystal structure of
 tetra-kis-(isonicotinamide-\kN)bis-(thio-cyanato-\kN)cobalt(II)-isonicotinamide-ethanol
 (1/2/1).
;
_journal_coeditor_code           WM5305
_journal_issue                   'Pt 8'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1077
_journal_page_last               1080
_journal_paper_doi               10.1107/S2056989016010951
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Co (N C S)2 (C6 H6 N2 O)4], 2C6 H6 N2 O, C2 H6 O'
_chemical_formula_moiety
'C26 H24 Co N10 O4 S2, 2(C6 H6 N2 O), C2 H6 O'
_chemical_formula_sum            'C40 H42 Co N14 O7 S2'
_chemical_formula_weight         953.92
_chemical_name_systematic
'Tetrakis(isonicotinamide-\k<i>N</i>)bis(thiocyanato-\k<i>N</i>)cobalt(II)--isonicotinamide--ethanol (1/2/1)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                104.027(3)
_cell_angle_beta                 97.256(3)
_cell_angle_gamma                109.576(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1877(4)
_cell_length_b                   13.6779(5)
_cell_length_c                   20.3185(8)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      54.0
_cell_measurement_theta_min      3.3
_cell_volume                     2273.13(17)
_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 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.005
_diffrn_reflns_theta_min         1.659
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.8053
_exptl_absorpt_correction_T_min  0.6370
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-SHAPE and X-RED32; Stoe, 2008)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       block
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         9885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0507P)^2^+3.0411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                8035
_reflns_number_total             9885
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5305sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2273.12(17)
_cod_database_code               2311339
_shelx_hkl_checksum              53000
_shelx_res_checksum              88580
_shelxl_version_number           2.014