Bis[benzyl 2-(heptan-4-ylidene)hydrazine-1-carboxylate]bis(thiocyanato)cobalt(II)
Nithya, Palanivelu; Govindarajan, Subbiah; Simpson, Jim; IUCrData 4 (2019) x190812–; doi:10.1107/S2414314619008125

data_1551354
_publ_section_title
;
 Bis[benzyl
 2-(heptan-4-ylidene)hydrazine-1-carboxylate]bis(thiocyanato)cobalt(II)
;
_journal_coeditor_code           HB4299
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x190812
_journal_paper_doi               10.1107/S2414314619008125
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          '[Co (N C S)2 (C15 H22 N2 O2)2]'
_chemical_formula_moiety         'C32 H44 Co N6 O4 S2'
_chemical_formula_sum            'C32 H44 Co N6 O4 S2'
_chemical_formula_weight         699.78
_chemical_name_systematic
;
Bis[benzyl
2-(heptan-4-ylidene)hydrazine-1-carboxylate]bis(thiocyanato)cobalt(II)
;
_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-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 106.154(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.194(3)
_cell_length_b                   9.8250(10)
_cell_length_c                   16.475(2)
_cell_measurement_reflns_used    2699
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.6700
_cell_measurement_theta_min      3.9310
_cell_volume                     3606.1(8)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015), enCIFer (Allen <i>et al.</i>,
2004),
PLATON (Spek, 2009) and publCIF (Westrip 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015) and TITAN (Hunter & Simpson, 1999)
;
_computing_structure_solution
;
SIR2011 (Burla <i>et al.</i>, 2012)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1532
_diffrn_reflns_av_unetI/netI     0.1055
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.360
_diffrn_reflns_theta_min         3.969
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.158
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            'olive green'
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.192
_refine_diff_density_min         -0.617
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1533
_refine_ls_R_factor_gt           0.0943
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0923P)^2^+14.0183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2230
_refine_ls_wR_factor_ref         0.2625
_reflns_number_gt                4299
_reflns_number_total             7198
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4299sup1.cif
_cod_data_source_block           I
_cod_database_code               1551354
_cod_database_fobs_code          1551354
_shelx_estimated_absorpt_t_min   0.411
_shelx_estimated_absorpt_t_max   0.601
_shelx_hkl_checksum              8635
_shelx_res_checksum              28632