Effect of remote substituents and coordination anions on the magnetic properties of Co(ii) dimer complexes
Luo, Tong-Kai; Zhong, Xiang; Zhang, Qing-Yun; Chen, Xiao-Feng; Xu, Hui; Peng, Yan; Liu, Sui-Jun; Hu, Zhao-Bo; Wen, He-Rui; CrystEngComm 25 (2023) 4873–4878; doi:10.1039/D3CE00523B

data_7247072
_publ_section_title
;
 Effect of remote substituents and coordination anions on the magnetic
 properties of Co(ii) dimer complexes
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              4873
_journal_page_last               4878
_journal_paper_doi               10.1039/D3CE00523B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         '2(C34 H42 Br2 Co2 N4 O6)'
_chemical_formula_sum            'C68 H84 Br4 Co4 N8 O12'
_chemical_formula_weight         1760.79
_chemical_name_systematic        '[Co2L2(acac)2]2'
_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     iterative
_audit_creation_date             2023-04-07
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.06.18 svn.r64d69d6c for OlexSys, GUI svn.r6354)
;
_audit_update_record
;
2023-05-15 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.955(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.0168(10)
_cell_length_b                   22.4384(13)
_cell_length_c                   9.4282(6)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.91
_cell_volume                     3783.5(4)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.0976
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            55799
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.578
_diffrn_reflns_theta_min         2.955
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    3.035
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       Block
_exptl_crystal_F_000             1784
_refine_diff_density_max         1.139
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         8721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1564
_refine_ls_R_factor_gt           0.0650
_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^)+(0.0342P)^2^+7.0253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1305
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4504
_reflns_number_total             8721
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00523b2.cif
_cod_data_source_block           q
_cod_depositor_comments
'Adding full bibliography for 7247070--7247073.cif.'
_cod_database_code               7247072
_shelx_shelxl_version_number     2019/2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C10(H10A,H10B), C9(H9A,H9B), C29(H29A,H29B),
 C28(H28A,H28B), C8(H8A,H8B), C27(H27A,H27B), C26(H26A,H26B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C2(H2), C5(H5), C24(H24), C19(H19), C22(H22), C20(H20),
 C15(H15), C32(H32)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C34(H34A,H34B,H34C), C30(H30A,H30B,H30C), C13(H13A,H13B,
 H13C)
;
_shelx_res_checksum              94888
_olex2_submission_special_instructions 'No special instructions were received'