Two 2D microporous MOFs based on bent carboxylates and a linear spacer for selective CO2 adsorption
Pal, Arun; Mitra, Antarip; Chand, Santanu; Lin, Jian-Bin; Das, Madhab C.; CrystEngComm 21 (2019) 535–; doi:10.1039/C8CE01925H

data_7231916
_publ_section_title
;
 Two 2D microporous MOFs based on bent carboxylates and a linear spacer
 for selective CO2 adsorption
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              535
_journal_paper_doi               10.1039/C8CE01925H
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C40 H26 N4 O13 S2 Zn2'
_chemical_formula_weight         965.51
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
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2018-11-05 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                60.037(5)
_cell_angle_beta                 77.603(5)
_cell_angle_gamma                83.457(5)
_cell_formula_units_Z            1
_cell_length_a                   9.894(5)
_cell_length_b                   12.719(5)
_cell_length_c                   12.789(5)
_cell_measurement_reflns_used    6001
_cell_measurement_temperature    298(1)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      3.1
_cell_volume                     1361.7(10)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      298(1)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0974
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9892
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         3.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5854
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.25(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         6001
_refine_ls_number_restraints     371
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1162P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1734
_refine_ls_wR_factor_ref         0.1893
_reflns_number_gt                4218
_reflns_number_total             6001
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce01925h2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7231915--7231916.cif.
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_cod_original_sg_symbol_H-M      P1
_cod_database_code               7231916
_shelx_fab_checksum              92073