Binuclear cobalt(II) and two-dimensional manganese(II) coordination compounds self-assembled by mixed bipyridine-tetracarboxylic ligands with single-ion magnet properties
Wu, Dongqing; Kumari, Kusum; Wan, Yi; Gao, Xueling; Guo, Mengxi; Liu, Genyan; Shao, Dong; Zhai, Bin; Singh, Saurabh Kumar; Dalton Transactions  (2023) –; doi:10.1039/D3DT03016D

data_7714190
_publ_section_title
;
 Binuclear cobalt(II) and two-dimensional manganese(II) coordination
 compounds self-assembled by mixed bipyridine-tetracarboxylic ligands with
 single-ion magnet properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT03016D
_journal_year                    2023
_chemical_formula_moiety         'C29 H28 Co N4 O5, 2(H2 O), C5 H2 O4'
_chemical_formula_sum            'C34 H34 Co N4 O11'
_chemical_formula_weight         733.58
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-06-24
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-06-24 deposited with the CCDC.	2023-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                86.7330(10)
_cell_angle_beta                 77.7770(10)
_cell_angle_gamma                73.7050(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5610(3)
_cell_length_b                   10.6504(3)
_cell_length_c                   18.6062(5)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.53
_cell_volume                     1591.41(8)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.1054
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            65795
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         1.992
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6643
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1323 before and 0.0741 after correction.
The Ratio of minimum to maximum transmission is 0.8910.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       block
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7300
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0314P)^2^+1.1558P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5466
_reflns_number_total             7300
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03016d2.cif
_cod_data_source_block           a_a
_cod_database_code               7714190
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.947
_shelx_estimated_absorpt_t_min   0.815
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 Co1-H2A \\sim Co1-H2B
 with sigma of 0.02
3.a Free rotating group:
 O2(H2A,H2B), O6(H6A,H6B), O7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C5(H5), C8(H8), C9(H9), C11(H11), C13(H13), C14(H14), C15(H15),
 C19(H19), C21(H21), C22(H22), C25(H25), C29(H29), C17(H17)
3.c Idealised Me refined as rotating group:
 C2(H2C,H2D,H2E), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C)
3.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O10(H10)
;
_shelx_res_checksum              84280
_olex2_submission_special_instructions 'No special instructions were received'