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_7061979
_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 Fe2 N6'
_chemical_formula_sum            'C24 H16 Cl6 Fe2 N6'
_chemical_formula_weight         712.83
_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             2022-10-10
_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                 95.645(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7152(18)
_cell_length_b                   20.968(4)
_cell_length_c                   14.998(3)
_cell_measurement_reflns_used    7376
_cell_measurement_temperature    147.06
_cell_measurement_theta_max      27.410
_cell_measurement_theta_min      2.374
_cell_volume                     2727.4(9)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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      147.06
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0814
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17284
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.374
_exptl_absorpt_coefficient_mu    1.679
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1686 before and 0.1052 after correction. The Ratio of minimum to maximum transmission is 0.7287. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0595P)^2^+3.6392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1192
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2009
_reflns_number_total             2410
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03328c2.cif
_cod_data_source_block           t
_cod_depositor_comments
'Adding full bibliography for 7061979--7061981.cif.'
_cod_original_cell_volume        2727.6(9)
_cod_database_code               7061979
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.730
_shelx_estimated_absorpt_t_min   0.553
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C9(H9), C3(H3), C6(H6), C5(H5), C10(H10), C4(H4)
;
_shelx_res_checksum              50793
_olex2_submission_special_instructions 'No special instructions were received'