Molecular engineering in a family of pillared-layered metal-organic frameworks for tuning gas adsorption behavior.
Liang, Shuai; Ge, Fa-Yuan; Ren, Shuang-Shuang; Lei, Ming-Yuan; Gao, Xiang-Jing; Zheng, He-Gen; Dalton transactions (Cambridge, England : 2003) 50 (2021) 7409–7416; doi:10.1039/d1dt00431j

data_7707199
_publ_section_title
;
 Molecular engineering in a family of pillared-layered metal-organic
 frameworks for tuning gas adsorption behavior.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7409
_journal_page_last               7416
_journal_paper_doi               10.1039/d1dt00431j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C54 Co2 N8 O8'
_chemical_formula_sum            'C54 H36 Co2 N8 O8'
_chemical_formula_weight         1042.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_audit_creation_date             2020-08-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2021-02-01 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.92(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.079(4)
_cell_length_b                   10.058(2)
_cell_length_c                   31.296(6)
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    190.07
_cell_measurement_theta_max      53.80
_cell_measurement_theta_min      2.42
_cell_volume                     5998(2)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      190.07
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            36906
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.922
_diffrn_reflns_theta_min         2.309
_exptl_absorpt_coefficient_mu    3.272
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1404 before and 0.0754 after correction.
The Ratio of minimum to maximum transmission is 0.7165.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         10693
_refine_ls_number_restraints     330
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0679
_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^)+(0.1130P)^2^+9.5003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.2024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7835
_reflns_number_total             10693
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00431j2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7707197--7707200.cif.'
_cod_database_code               7707199
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.828
_shelx_estimated_absorpt_t_min   0.590
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
C48' \\sim C46 \\sim C45 \\sim C45' \\sim C49' \\sim C48 \\sim C46' \\sim C49
\\sim C53' \\sim C54' \\sim C54 \\sim C53 \\sim C51' \\sim C50' \\sim C50 \\sim
C51: within 2.8A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2.8A
2. Others
 Sof(C50')=Sof(C51')=Sof(C53')=Sof(C54')=1-FVAR(1)
 Sof(C50)=Sof(C51)=Sof(C53)=Sof(C54)=FVAR(1)
 Sof(C45')=Sof(C46')=Sof(C48')=Sof(C49')=1-FVAR(2)
 Sof(C45)=Sof(C46)=Sof(C48)=Sof(C49)=FVAR(2)
 Sof(C29')=Sof(C30')=Sof(C32')=Sof(C33')=1-FVAR(3)
 Sof(C29)=Sof(C30)=Sof(C32)=Sof(C33)=FVAR(3)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              12436
_shelx_hkl_checksum              13165
_shelx_fab_checksum              95956
_olex2_submission_special_instructions 'No special instructions were received'