A highly augmented, (12,3)-connected Zr-MOF containing hydrated coordination sites for the catalytic transformation of gaseous CO<sub>2</sub> to cyclic carbonates.
Jin, Guanghua; Sensharma, Debobroto; Zhu, Nianyong; Vaesen, Sebastien; Schmitt, Wolfgang; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15487–15492; doi:10.1039/c9dt02117e

data_7700396
_publ_section_title
;
 A highly augmented, (12,3)-connected Zr-MOF containing hydrated
 coordination sites for the catalytic transformation of gaseous
 CO<sub>2</sub> to cyclic carbonates.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15487
_journal_page_last               15492
_journal_paper_doi               10.1039/c9dt02117e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'Zr6 (O)4 (OH)4 (H2O)4 (C33H15O6)4, 30(C3H7NO)'
_chemical_formula_sum            'C222 H282 N30 O66 Zr6'
_chemical_formula_weight         4974.08
_chemical_properties_physical    'easily lost solvent'
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-06-24 deposited with the CCDC.    2019-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   33.102(3)
_cell_length_b                   33.102(3)
_cell_length_c                   21.711(2)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    215(2)
_cell_measurement_theta_max      45.69
_cell_measurement_theta_min      2.43
_cell_volume                     23790(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      215(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39877
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        45.813
_diffrn_reflns_theta_max         45.813
_diffrn_reflns_theta_min         2.434
_exptl_absorpt_coefficient_mu    1.406
_exptl_absorpt_correction_T_max  0.7490
_exptl_absorpt_correction_T_min  0.2276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.694
_exptl_crystal_description       needle
_exptl_crystal_F_000             5184
_exptl_crystal_recrystallization_method 'solvothermal reaction'
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         5175
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0950P)^2^+67.0649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.1762
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4098
_reflns_number_total             5175
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02117e2.cif
_cod_data_source_block           TCM-16
_cod_depositor_comments          'Adding full bibliography for 7700396.cif.'
_cod_original_cell_volume        23790(5)
_cod_database_code               7700396
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.729
_shelx_estimated_absorpt_t_max   0.872
_shelx_res_checksum              59841
_shelx_fab_checksum              32575