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_7703289
_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         'C10 H6 Cu N12'
_chemical_formula_sum            'C10 H6 Cu N12'
_chemical_formula_weight         357.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-27 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.104(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7153(14)
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_cell_length_c                   9.9555(14)
_cell_measurement_reflns_used    912
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.01
_cell_volume                     667.39(17)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.989
_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  0.0840
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4557
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.975
_diffrn_reflns_theta_min         3.622
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.658
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.069(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0259
_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^)+(0.0533P)^2^+0.0781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1229
_reflns_number_total             1293
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04068d2.cif
_cod_data_source_block           3
_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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7703289
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              68897