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_7247073
_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         'C34 H44 Co2 N4 O6, 2(C2 H3 N)'
_chemical_formula_sum            'C38 H50 Co2 N6 O6'
_chemical_formula_weight         804.724
_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'
_symmetry_Int_Tables_number      2
_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                96.093(3)
_cell_angle_beta                 114.410(2)
_cell_angle_gamma                108.736(2)
_cell_formula_units_Z            1
_cell_length_a                   9.9504(7)
_cell_length_b                   10.6442(8)
_cell_length_c                   11.3733(8)
_cell_measurement_reflns_used    6823
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.32
_cell_volume                     998.14(13)
_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  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9600
_diffrn_measured_fraction_theta_max 0.9600
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.9600
_diffrn_reflns_Laue_measured_fraction_max 0.9600
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13392
_diffrn_reflns_point_group_measured_fraction_full 0.9600
_diffrn_reflns_point_group_measured_fraction_max 0.9600
_diffrn_reflns_theta_full        25.0046
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       Block
_exptl_crystal_F_000             422.896
_refine_diff_density_max         0.4347
_refine_diff_density_min         -0.5250
_refine_diff_density_rms         0.0712
_refine_ls_d_res_high            0.8407
_refine_ls_d_res_low             6.1423
_refine_ls_goodness_of_fit_ref   1.0431
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    39
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3387
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.0419
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.8972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0746
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                2822
_reflns_number_total             3387
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3ce00523b2.cif
_cod_data_source_block           co2-h(acac)
_cod_depositor_comments
'Adding full bibliography for 7247070--7247073.cif.'
_cod_database_code               7247073
_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. Restrained distances
 C7-C6
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C7 \\sim C6: within 2A with sigma of 0.007 and sigma for terminal atoms of
0.001 within 2A
4.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C1(H1a,H1b), C3(H3a,H3b), C5(H5a,H5b), C4(H4a,H4b)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C15(H15), C8(H8), C11(H11), C10(H10), C9(H9)
4.c Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C13(H13a,H13b,H13c), C18(H18a,H18b,H18c)
;
_olex2_submission_special_instructions 'No special instructions were received'