Influence of reaction temperature and stoichiometry on the coordination mode of a multidentate pyridylpyrazole ligand in Co(ii) complexes: from a 0D mononuclear structure to 3D frameworks
Zhang, Ling-Mei; Feng, Chao; Yang, Yu-Meng; Huang, Huan-Huan; Zhang, Guo-Ning; Wang, Yu-Cheng; Zhao, Hong; CrystEngComm  (2022) –; doi:10.1039/D2CE00468B

data_7245177
_publ_section_title
;
 Influence of reaction temperature and stoichiometry on the coordination
 mode of a multidentate pyridylpyrazole ligand in Co(ii) complexes: from a
 0D mononuclear structure to 3D frameworks
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00468B
_journal_year                    2022
_chemical_formula_sum            'C18 H16 Co N6 O6'
_chemical_formula_weight         471.30
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-01-03 deposited with the CCDC.	2022-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.6150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8901(8)
_cell_length_b                   8.7895(8)
_cell_length_c                   19.6844(16)
_cell_measurement_reflns_used    5005
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4775
_cell_measurement_theta_min      2.9985
_cell_volume                     1851.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6436
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.981
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0246
_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^)+(0.0278P)^2^+2.7833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0636
_reflns_number_gt                1565
_reflns_number_total             1635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ce00468b2.cif
_cod_data_source_block           check
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7245177