Ultrastable 3D cage-like metal-organic frameworks constructed by polydentate cyanurate ligand and its gas adsorption properties
Xing, Wenhao; Kang, Kaijin; Tang, Jian; Tang, Chunlan; Yin, Wenlong; Bin, Kang; Deng, Jianguo; Dalton Transactions  (2023) –; doi:10.1039/D3DT01317K

data_7713339
_publ_section_title
;
 Ultrastable 3D cage-like metal-organic frameworks constructed by
 polydentate cyanurate ligand and its gas adsorption properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01317K
_journal_year                    2023
_chemical_formula_moiety         'C6 H2 Cu N6 O6 Sr'
_chemical_formula_sum            'C6 H2 Cu N6 O6 Sr'
_chemical_formula_weight         405.30
_space_group_crystal_system      cubic
_space_group_IT_number           229
_space_group_name_Hall           '-I 4 2 3'
_space_group_name_H-M_alt        'I m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-03-28
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2023-03-30 deposited with the CCDC.	2023-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   16.20730(10)
_cell_length_b                   16.20730(10)
_cell_length_c                   16.20730(10)
_cell_measurement_reflns_used    1845
_cell_measurement_temperature    296.14(10)
_cell_measurement_theta_max      75.2660
_cell_measurement_theta_min      3.8360
_cell_volume                     4257.28(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.14(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -66.00 -32.00   0.50    6.07    --  -91.75  57.00  60.00   68
  2  \w   -166.00 -95.00   0.50    6.07    --  -91.75 -25.00  -9.00  142
  3  \w   -119.00 -74.00   0.50    1.52    --  -47.84-125.00-120.00   90
  4  \w   -120.00 -95.00   0.50    1.52    --  -47.84-125.00-150.00   50
  5  \w     41.00  66.00   0.50    6.07    --  109.10 -57.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0536091000
_diffrn_orient_matrix_UB_12      -0.0779101000
_diffrn_orient_matrix_UB_13      -0.0094119000
_diffrn_orient_matrix_UB_21      0.0727879000
_diffrn_orient_matrix_UB_22      0.0536331000
_diffrn_orient_matrix_UB_23      -0.0294635000
_diffrn_orient_matrix_UB_31      0.0294245000
_diffrn_orient_matrix_UB_32      0.0093989000
_diffrn_orient_matrix_UB_33      0.0898670000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2976
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.530
_diffrn_reflns_theta_min         3.857
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_description       block
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.000063(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0212
_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^)+(0.0290P)^2^+7.1172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0587
_reflns_Friedel_coverage         0.000
_reflns_number_gt                420
_reflns_number_total             450
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01317k2.cif
_cod_data_source_block           SrCuC6N6O6H2
_cod_original_cell_volume        4257.28(8)
_cod_database_code               7713339
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         SrCuCNOH
_shelx_estimated_absorpt_t_max   0.814
_shelx_estimated_absorpt_t_min   0.814
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 N1(H1)
;
_shelx_res_checksum              55798
_shelx_fab_checksum              67834
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.105
_oxdiff_exptl_absorpt_empirical_full_min 0.923