Structural Diversity, Gas Adsorption and Magnetic Property of Three Coordination Polymers based on Rigid Multicarboxylate Ligand
Gao, Lingling; Bian, Yongjun; Tian, Yuan; chen, yongqiang; Hu, Tuoping; CrystEngComm  (2020) –; doi:10.1039/D0CE01201G

data_7241302
_publ_section_title
;
 Structural Diversity, Gas Adsorption and Magnetic Property of Three
 Coordination Polymers based on Rigid Multicarboxylate Ligand
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01201G
_journal_year                    2020
_chemical_formula_moiety         '0.5(C92 H60 Co8 O52), C16 H20 N4'
_chemical_formula_sum            'C62 H50 Co4 N4 O26'
_chemical_formula_weight         1502.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-08-19
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-02-24 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.391(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2987(6)
_cell_length_b                   16.1185(9)
_cell_length_c                   17.2403(10)
_cell_measurement_reflns_used    5513
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      24.948
_cell_measurement_theta_min      2.36
_cell_volume                     2838.1(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.1049
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29277
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.377
_diffrn_reflns_theta_min         2.361
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.248
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0839 before and 0.0731 after correction. The Ratio of minimum to maximum transmission is 0.9244. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_description       block
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         5187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0709
_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^)+21.0390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1351
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3774
_reflns_number_total             5187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01201g2.cif
_cod_data_source_block           mo_0818_1_0m
_cod_database_code               7241302
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.952
_shelx_estimated_absorpt_t_min   0.788
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H1 of O1, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H7 of O7, All O(H,H) groups
2.a Riding coordinates:
 O1(H1)
2.b Rotating group:
 O10(H10A,H10B), O13(H13A,H13B)
2.c Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B)
2.d Aromatic/amide H refined with riding coordinates:
 N2(H2), C4(H4), C7(H7A), C8(H8), C10(H10), C13(H13), C18(H18), C19(H19),
 C20(H20), C21(H21), C25(H25), C26(H26), C30(H30), C31(H31)
2.e Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
2.f Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_shelx_res_checksum              59787
_olex2_submission_special_instructions 'No special instructions were received'