Tuning the structure and magnetic properties via distinct pyridine derivatives in cobalt(ii) coordination polymers
Shao, Dong; Moorthy, Shruti; Yang, Xiaodong; Yang, Jiong; Shi, Le; Singh, Saurabh Kumar; Tian, Zhengfang; Dalton Transactions  (2022) –; doi:10.1039/D1DT03489H

data_7709113
_publ_section_title
;
 Tuning the structure and magnetic properties via distinct pyridine
 derivatives in cobalt(ii) coordination polymers
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03489H
_journal_year                    2022
_chemical_formula_moiety         'C62 H34 Cl8 Co2 N8 O4'
_chemical_formula_sum            'C62 H34 Cl8 Co2 N8 O4'
_chemical_formula_weight         1356.43
_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             2021-05-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-05-23 deposited with the CCDC.	2021-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                106.618(2)
_cell_angle_beta                 91.972(2)
_cell_angle_gamma                93.195(2)
_cell_formula_units_Z            2
_cell_length_a                   13.1978(6)
_cell_length_b                   14.2062(6)
_cell_length_c                   16.6293(7)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    111.98
_cell_measurement_theta_max      2.23
_cell_measurement_theta_min      27.09
_cell_volume                     2978.8(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      111.98
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.1072
_diffrn_reflns_av_unetI/netI     0.1045
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44458
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.153
_diffrn_reflns_theta_min         2.235
_diffrn_source_current           1.2
_diffrn_source_power             0.0576
_diffrn_source_voltage           48.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         13189
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+3.1744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1802
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8610
_reflns_number_total             13189
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03489h2.cif
_cod_data_source_block           2
_cod_database_code               7709113
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.935
_shelx_estimated_absorpt_t_min   0.727
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C62) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C63) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C17(H17), C20(H20),
 C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C29(H29), C31(H31), C32(H32),
  C33(H33), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C47(H47),
 C49(H49), C50(H50), C52(H52), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59),
  C60(H60), C61(H61), C62(H62), C63(H63)
;
_shelx_res_checksum              63029
_olex2_submission_special_instructions 'No special instructions were received'