Structural characterization and Hirshfeld surface analysis of a Co^II^ complex with imidazo[1,2-<i>a</i>]pyridine
Seth, Saikat Kumar; Acta Crystallographica Section E 74 (2018) 600–606; doi:10.1107/S2056989018003857

data_2242439
_publ_section_title
;
 Structural characterization and Hirshfeld surface analysis of a Co^II^
 complex with imidazo[1,2-<i>a</i>]pyridine
;
_journal_coeditor_code           XI2004
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              600
_journal_page_last               606
_journal_paper_doi               10.1107/S2056989018003857
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Co Cl2 (C7 H6 N2)2]'
_chemical_formula_moiety         'C14 H12 Cl2 Co N4'
_chemical_formula_sum            'C14 H12 Cl2 Co N4'
_chemical_formula_weight         366.11
_chemical_name_systematic
;
Dichloridobis(imidazo[1,2-<i>a</i>]pyridine-\k<i>N</i>^1^)cobalt(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90.00
_cell_angle_beta                 98.533(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.712(2)
_cell_length_b                   6.7898(18)
_cell_length_c                   14.348(4)
_cell_measurement_reflns_used    647
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.5
_cell_volume                     743.0(3)
_computing_cell_refinement
;
APEX2 (Bruker, 2007) and SAINT (Bruker,
2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007) and XPREP (Bruker,
2007)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg,
2006) and Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6663
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.838
_exptl_absorpt_coefficient_mu    1.511
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             370
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+0.2499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                1241
_reflns_number_total             1307
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xi2004sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        743.0(4)
_cod_database_code               2242439
_shelx_hkl_checksum              52098
_shelx_res_checksum              69610
_cod_database_fobs_code 2242439