Bis{2-[bis(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)methyl]pyridine-κ<i>N</i>}cobalt(II) dinitrate
Xiao, Chao-Hu; Song, Xue-Yan; Sun, Zan; Cao, Ping; Pang, Ting; Acta Crystallographica Section E 68 (2012) m857–; doi:10.1107/S1600536812021435

data_2235246
_publ_section_title
;
 Bis{2-[bis(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-\k<i>N</i>^2^)methyl]pyridine-\k<i>N</i>}cobalt(II)
 dinitrate
;
_journal_coeditor_code           SU2416
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m857
_journal_paper_doi               10.1107/S1600536812021435
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C16 H19 N5)2] (N O3)2'
_chemical_formula_moiety         'C32 H38 Co N10 2+, 2(N O3 -)'
_chemical_formula_sum            'C32 H38 Co N12 O6'
_chemical_formula_weight         745.67
_chemical_name_systematic
;
Bis{2-[bis(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-\k<i>N</i>^2^)methyl]pyridine-
\k<i>N</i>}cobalt(II) dinitrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.431(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.700(14)
_cell_length_b                   10.965(9)
_cell_length_c                   18.37(2)
_cell_measurement_reflns_used    3198
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      3.11
_cell_volume                     3565(6)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8860
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.395
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0480P)^2^+5.1694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                2334
_reflns_number_total             3297
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2416.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2235246