Crystal structure of dichlorido{2,6-bis[(3-phenyl-1<i>H</i>-pyrazol-1-yl)methyl]pyridine}cobalt(II)
Son, Kyung-sun; Woo, Jeong Oh; Kim, Daeyoung; Kang, Sung Kwon; Acta Crystallographica Section E 71 (2015) m75–m76; doi:10.1107/S2056989015003862

data_2240472
_publ_section_title
;
 Crystal structure of
 dichlorido{2,6-bis[(3-phenyl-1<i>H</i>-pyrazol-1-yl)methyl]pyridine}cobalt(II)
;
_journal_coeditor_code           TK5360
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m75
_journal_page_last               m76
_journal_paper_doi               10.1107/S2056989015003862
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Co Cl2 (C25 H21 N5)]'
_chemical_formula_moiety         'C25 H21 Cl2 Co N5'
_chemical_formula_sum            'C25 H21 Cl2 Co N5'
_chemical_formula_weight         521.3
_chemical_name_systematic
;
Dichlorido{2,6-bis[(3-phenyl-1<i>H</i>-pyrazol-1-yl)methyl]pyridine}cobalt(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.2592(19)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.9766(4)
_cell_length_b                   10.5867(3)
_cell_length_c                   33.5943(9)
_cell_measurement_reflns_used    4379
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.38
_cell_measurement_theta_min      2.43
_cell_volume                     4607.7(2)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            25697
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.303
_diffrn_reflns_theta_min         2.429
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            deep-blue
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       plate
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.472
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.101
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+4.3485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                3751
_reflns_number_total             5718
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5360sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2240472
_cod_database_fobs_code          2240472