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_7247071
_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         'C24 H30 Cl2 Co2 N4 O2, 2(C2 H3 N)'
_chemical_formula_sum            'C28 H36 Cl2 Co2 N6 O2'
_chemical_formula_weight         677.39
_chemical_name_systematic        '[Co2L1(acac)2]?2MeCN'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-04-26
_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                71.043(2)
_cell_angle_beta                 80.280(2)
_cell_angle_gamma                77.336(2)
_cell_formula_units_Z            1
_cell_length_a                   7.3125(4)
_cell_length_b                   9.9783(6)
_cell_length_c                   11.6624(7)
_cell_measurement_reflns_used    8483
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.58
_cell_volume                     780.82(8)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.0
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.934
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9962
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         3.581
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.268
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       Block
_exptl_crystal_F_000             350
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3381
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0404
_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^)+0.5992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0915
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3028
_reflns_number_total             3381
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00523b2.cif
_cod_data_source_block           l_a
_cod_depositor_comments
'Adding full bibliography for 7247070--7247073.cif.'
_cod_database_code               7247071
_shelx_shelxl_version_number     2018/3
_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. Uiso/Uaniso restraints and constraints
Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C12(H12), C10(H10), C11(H11)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_shelx_res_checksum              75717
_olex2_submission_special_instructions 'No special instructions were received'