Crystal structure, Hirshfeld surface analysis and computational study of bis(2-{[(2,6-dichlorobenzylidene)hydrazinylidene]methyl}phenolato)cobalt(II) and of the copper(II) analogue
Manawar, Rohit B.; Mamtora, Mayank J.; Shah, Manish K.; Jotani, Mukesh M.; Tiekink, Edward R. T.; Acta Crystallographica Section E 76 (2020) 53–61; doi:10.1107/S2056989019016529

data_2243221
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis and computational study of
 bis(2-{[(2,6-dichlorobenzylidene)hydrazinylidene]methyl}phenolato)cobalt(II)
 and of the copper(II) analogue
;
_journal_coeditor_code           HB7872
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              53
_journal_page_last               61
_journal_paper_doi               10.1107/S2056989019016529
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Co (C14 H9 Cl2 N2 O1)2]'
_chemical_formula_moiety         'C28 H18 Cl4 Co N4 O2'
_chemical_formula_sum            'C28 H18 Cl4 Co N4 O2'
_chemical_formula_weight         643.19
_chemical_name_systematic
;
Bis(2-{[(2,6-dichlorobenzylidene)hydrazinylidene]methyl}phenolato)cobalt(II)
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                85.684(7)
_cell_angle_beta                 77.984(7)
_cell_angle_gamma                84.965(7)
_cell_formula_units_Z            2
_cell_length_a                   8.8137(10)
_cell_length_b                   10.4801(12)
_cell_length_c                   15.0785(17)
_cell_measurement_reflns_used    5585
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.433
_cell_measurement_theta_min      2.30
_cell_volume                     1354.7(3)
_computing_cell_refinement
;
APEX2/SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
PublCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2017/1</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45690
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.823
_diffrn_reflns_theta_min         1.383
_diffrn_source                   'X-ray tube'
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       block
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.504
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0310P)^2^+0.0591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                4590
_reflns_number_total             6959
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7872sup1.cif
_cod_data_source_block           I
_cod_database_code               2243221
_cod_database_fobs_code          2243221
_shelx_estimated_absorpt_t_min   0.707
_shelx_estimated_absorpt_t_max   0.741
_shelx_hkl_checksum              96082
_shelx_res_checksum              16348