Tetrazole-based porous metal-organic frameworks for selective CO<sub>2</sub> adsorption and isomerization studies.
Zhang, Rui; Meng, De-Xian; Ge, Fa-Yuan; Huang, Jv-Hua; Wang, Li-Fei; Xv, Yong-Kai; Liu, Xing-Gui; Meng, Mei-Mei; Yan, Hong; Lu, Zhen-Zhong; Zheng, He-Gen; Huang, Wei; Dalton transactions (Cambridge, England : 2003) 49 (2020) 2145–2150; doi:10.1039/c9dt04068d

data_7703288
_publ_section_title
;
 Tetrazole-based porous metal-organic frameworks for selective
 CO<sub>2</sub> adsorption and isomerization studies.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2145
_journal_page_last               2150
_journal_paper_doi               10.1039/c9dt04068d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C30 H18 Cu3 N36, 2[C3H7NO]'
_chemical_formula_sum            'C36 H32 Cu3 N38 O2'
_chemical_formula_weight         1219.54
_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
_audit_creation_date             2019-11-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-23 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                61.304(3)
_cell_angle_beta                 86.912(3)
_cell_angle_gamma                88.272(4)
_cell_formula_units_Z            1
_cell_length_a                   9.2798(16)
_cell_length_b                   12.302(2)
_cell_length_c                   12.377(2)
_cell_measurement_reflns_used    1232
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.681
_cell_measurement_theta_min      2.826
_cell_volume                     1237.6(4)
_computing_cell_refinement       'SAINT v6.28A (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT v6.28A (Bruker, 2002)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295.15
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.1266
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7457
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.298
_diffrn_reflns_theta_min         1.878
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             617
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5476
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0625
_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^)+(0.0319P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1116
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3339
_reflns_number_total             5476
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04068d2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7703287--7703289.cif.
;
_cod_database_code               7703288
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 79 electrons were
found in a volume of 343\%A^3 in 1 void per unit cell.
This is consistent with the presence of 2[C3H7NO]
per Formula Unit which account for 80 electrons 
per unit cell.
;
_shelx_res_checksum              34886
_shelx_fab_checksum              79735
_olex2_submission_special_instructions 'No special instructions were received'