FeII, CoII and NiII complexes based on 1-chloro-3-(pyridin-2-yl)imidazo[1,5-a]pyridine: synthesis, structures, single-molecule magnetic and electrocatalytic properties
Zhang, Xiamei; He, Chengying; Yang, Xiaohan; Zhang, Qian; Li, Yahong; Yao, Jinlei; New Journal of Chemistry 46 (2022) 21780–21787; doi:10.1039/D2NJ03328C

data_7061981
_publ_section_title
;
 FeII, CoII and NiII complexes based on
 1-chloro-3-(pyridin-2-yl)imidazo[1,5-a]pyridine: synthesis, structures,
 single-molecule magnetic and electrocatalytic properties
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21780
_journal_page_last               21787
_journal_paper_doi               10.1039/D2NJ03328C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C24 H16 Cl6 Co2 N6'
_chemical_formula_sum            'C24 H16 Cl6 Co2 N6'
_chemical_formula_weight         718.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-10-12 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.186(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7127(8)
_cell_length_b                   20.894(3)
_cell_length_c                   14.9049(16)
_cell_measurement_reflns_used    1114
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      24.8450
_cell_measurement_theta_min      3.9270
_cell_volume                     2702.2(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6495
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.990
_diffrn_reflns_theta_max         24.990
_diffrn_reflns_theta_min         2.988
_exptl_absorpt_coefficient_mu    1.849
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0116P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0749
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1624
_reflns_number_total             2388
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03328c2.cif
_cod_data_source_block           t_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7061979--7061981.cif.'
_cod_database_code               7061981
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.809
_shelx_estimated_absorpt_t_min   0.709
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12)
;
_shelx_res_checksum              42553
_olex2_submission_special_instructions 'No special instructions were received'