Structural analysis of and selective CO<sub>2</sub> adsorption in mixed-ligand hydroxamate-based metal-organic frameworks.
Sugamata, Koh; Takagi, Chikaze; Awano, Keiko; Iihama, Teruyuki; Minoura, Mao; Dalton transactions (Cambridge, England : 2003) 49 (2020) 9948–9952; doi:10.1039/d0dt01105c

data_7704544
_publ_section_title
;
 Structural analysis of and selective CO<sub>2</sub> adsorption in
 mixed-ligand hydroxamate-based metal-organic frameworks.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9948
_journal_page_last               9952
_journal_paper_doi               10.1039/d0dt01105c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C22 H15 N4 O8 Zn2'
_chemical_formula_weight         594.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-12-13 deposited with the CCDC.	2020-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.190(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5509(9)
_cell_length_b                   29.906(3)
_cell_length_c                   8.8030(8)
_cell_measurement_reflns_used    8523
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      56.42
_cell_measurement_theta_min      1.50
_cell_volume                     2249.5(4)
_computing_cell_refinement       Rapid
_computing_data_reduction        Rapid
_computing_molecular_graphics
'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material
'Yadokari-XG 2011 (Wakita,Nemoto et al., 2011)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 29
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       'Oscillation Photograph'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.78291
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11461
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        27.499
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.659
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_exptl_absorpt_coefficient_mu    2.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_transmission_factor_max   1
_exptl_transmission_factor_min   0.5305
_refine_diff_density_max         0.715
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0633P)^2^+5.3830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1219
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3351
_reflns_number_total             3767
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01105c2.cif
_cod_data_source_block           MOF-1
_cod_depositor_comments
'Adding full bibliography for 7704544--7704545.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7704544
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.945
_shelx_estimated_absorpt_t_max   0.972
_shelx_res_checksum              88375