[Diphenyldi(pyrazol-1-yl)methane]dinitratocobalt(II)
Shaw, Janet L.; Noll, Bruce C.; Acta Crystallographica Section E 66 (2010) m140–; doi:10.1107/S1600536810000565

data_2225040
_publ_section_title
;
 [Diphenyldi(pyrazol-1-yl)methane]dinitratocobalt(II)
;
_journal_coeditor_code           JJ2017
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m140
_journal_paper_doi               10.1107/S1600536810000565
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (N O3)2 (C19 H16 N4)]'
_chemical_formula_moiety         'C19 H16 Co N6 O6'
_chemical_formula_sum            'C19 H16 Co N6 O6'
_chemical_formula_weight         483.31
_chemical_name_common            Co(dpdpm)(NO3)~2~
_chemical_name_systematic
;
[Diphenyldi(pyrazol-1-yl)methane]dinitratocobalt(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.383(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5476(14)
_cell_length_b                   14.8058(17)
_cell_length_c                   16.818(3)
_cell_measurement_reflns_used    5780
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.651
_cell_measurement_theta_min      2.472
_cell_volume                     2070.6(6)
_computing_cell_refinement       '<i>APEX2</i> and <i>SAINT</i> (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction        '<i>SAINT</i> and <i>XPREP</i> (Bruker, 2008)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008<i>b</i>)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13223
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.7784
_exptl_absorpt_correction_T_min  0.6676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008a)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.451
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+0.2696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                3042
_reflns_number_total             3666
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jj2017.cif
_cod_data_source_block           I
_cod_original_cell_volume        2070.6(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2225040
_cod_database_fobs_code          2225040