Revisiting the structural homogeneity of NU-1000, a Zr-based metal‒organic framework
Islamoglu, Timur; Otake, Ken-ichi; Li, Peng; Buru, Cassandra T.; Peters, Aaron W.; Akpinar, Isil; Garibay, Sergio J.; Farha, Omar K.; CrystEngComm 20 (2018) 5913–; doi:10.1039/C8CE00455B

data_7230579
_publ_section_title
;
 Revisiting the structural homogeneity of NU-1000, a Zr-based
 metal--organic framework
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              5913
_journal_paper_doi               10.1039/C8CE00455B
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C88 H44 O32 Zr6'
_chemical_formula_sum            'C88 H44 O32 Zr6'
_chemical_formula_weight         2160.55
_chemical_name_systematic        NU1000
_space_group_crystal_system      hexagonal
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-10-17 deposited with the CCDC.
2018-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   39.2679(14)
_cell_length_b                   39.2679(14)
_cell_length_c                   16.5666(7)
_cell_measurement_reflns_used    8878
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.06
_cell_measurement_theta_min      3.44
_cell_volume                     22122.8(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Sir2014 (Burla et al, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            73252
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        66.624
_diffrn_reflns_theta_max         66.624
_diffrn_reflns_theta_min         2.967
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    1.891
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS-2014/5; Krause et al., 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3204
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.193
_refine_diff_density_min         -1.801
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         7194
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0821P)^2^+45.9718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1715
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5867
_reflns_number_total             7194
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00455b2.cif
_cod_data_source_block           updated-NU1000
_cod_depositor_comments          'Adding full bibliography for 7230579.cif.'
_cod_original_cell_volume        22123(2)
_cod_database_code               7230579
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              42667
_shelx_fab_checksum              20990