Crystal structure of bis(μ 2-2-(1,5-dimethyl–3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)imino)methyl)phenolato-κ 4 O:O,N,O′)-(nitrato-κ 2 O,O′)dicobalt(II), C36H32Co2N8O4
Tian, Jiaze; Miao, Siyi; Wan, Xin; Mou, Jin; Zhang, Zhenchang; Tang, Qiang; Pang, Haixia; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 937–939; doi:10.1515/ncrs-2023-0286

data_8107605
_publ_section_title
;
 Crystal structure of bis(\m
 2-2-(1,5-dimethyl--3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)imino)methyl)phenolato-\k
 4 O:O,N,O&#x2032;)-(nitrato-\k 2 O,O&#x2032;)dicobalt(II), C36H32Co2N8O4
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              937
_journal_page_last               939
_journal_paper_doi               10.1515/ncrs-2023-0286
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C36 H32 Co2 N8 O10'
_chemical_formula_sum            'C36 H32 Co2 N8 O10'
_chemical_formula_weight         854.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 99.174(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.2971(12)
_cell_length_b                   13.1008(13)
_cell_length_c                   11.0864(11)
_cell_measurement_reflns_used    5806
_cell_measurement_temperature    296(1)
_cell_measurement_theta_max      30.71
_cell_measurement_theta_min      2.42
_cell_volume                     1763.2(3)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2[1]'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)[2]'
_computing_structure_solution    'XM (Sheldrick, 2008)[3]'
_diffrn_ambient_temperature      296(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13853
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.677
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker,2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.4955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0818
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3598
_reflns_number_total             4251
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0286_suppl_001.cif
_cod_data_source_block           t
_cod_database_code               8107605
_shelx_estimated_absorpt_t_max   0.905
_shelx_estimated_absorpt_t_min   0.800
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2.a Aromatic/amide H refined with riding coordinates: 
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C14(H14), C15(H15), 
 C16(H16), C17(H17) 
2.b Idealised Me refined as rotating group: 
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C) 
;
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
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