Construction of two novel non-penetrating Co-MOFs derived from designed 2,4,6-tri(2,4-dicarboxyphenyl) pyridine: synthesis, structure and gas adsorption properties
Ding, Tao; Li, Zi-Yu; Gao, Dan; Zheng, Li-Na; Shi, Lan-Ting; Gong, Xue-Song; Gao, Ziwei; CrystEngComm  (2022) –; doi:10.1039/D2CE00553K

data_7245073
_publ_section_title
;
 Construction of two novel non-penetrating Co-MOFs derived from designed
 2,4,6-tri(2,4-dicarboxyphenyl) pyridine: synthesis, structure and gas
 adsorption properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00553K
_journal_year                    2022
_chemical_formula_moiety         'C29 H12 Co2 N O12'
_chemical_formula_sum            'C29 H12 Co2 N O12'
_chemical_formula_weight         684.26
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-04-08
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2019-02-01 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   48.277(9)
_cell_length_b                   48.277(9)
_cell_length_c                   13.116(3)
_cell_measurement_reflns_used    6360
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.098
_cell_measurement_theta_min      2.232
_cell_volume                     26474(9)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            46031
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.525
_diffrn_reflns_theta_min         0.844
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0700 before and 0.0523 after correction. The Ratio of minimum to maximum transmission is 0.9115. The \l/2 correction factor is 0.0015.'
_exptl_crystal_density_diffrn    0.773
_exptl_crystal_description       irregular
_exptl_crystal_F_000             6174
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.00054(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         6318
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0845
_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^)+(0.1744P)^2^+25.0877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2387
_refine_ls_wR_factor_ref         0.2695
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4195
_reflns_number_total             6318
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00553k2.cif
_cod_data_source_block           1_sq
_cod_original_cell_volume        26474(12)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               7245073
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 O3-C5
 1.2 with sigma of 0.02
3. Others
 Fixed Sof: O3(0.5) O4(0.5) C4(0.5) C3(0.5) H3(0.5) C19(0.5) H19(0.5) C18(0.5)
 H18(0.5) C5(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C13(H13), C16(H16), C17(H17), C8(H8), C3(H3), C19(H19), C18(H18)
;
_shelx_res_checksum              96974
_shelx_hkl_checksum              33460
_shelx_fab_checksum              1631
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'