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_7245176
_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            'C9 H8 Cl Co N3 O3'
_chemical_formula_weight         300.56
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 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
;
2021-12-15 deposited with the CCDC.	2022-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.970(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6637(4)
_cell_length_b                   19.5196(8)
_cell_length_c                   6.8599(4)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6750
_cell_measurement_theta_min      3.6740
_cell_volume                     1142.57(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3484
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    1.734
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1871
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0424P)^2^+0.0417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                1744
_reflns_number_total             1871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ce00468b2.cif
_cod_data_source_block           zh_CCDC1
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7245176