Highly Porous Zirconium Metal-Organic Frameworks with β-UH3-like Topology Based on Elongated Tetrahedral Linkers
Zhang, Xin; Zhang, Xu; Johnson, Jacob A.; Chen, Yu-Sheng; Zhang, Jian; Journal of the American Chemical Society 138 (2016) 8380–8383; doi:10.1021/jacs.6b04608

data_4125328
_publ_section_title
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 Highly Porous Zirconium Metal-Organic Frameworks with \b-UH3-like
 Topology Based on Elongated Tetrahedral Linkers
;
_journal_coden_ASTM              JACSAT
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8380
_journal_page_last               8383
_journal_paper_doi               10.1021/jacs.6b04608
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C360 H96 B6 F84 O57 Zr13'
_chemical_formula_weight         8179.09
_space_group_IT_number           223
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   49.365(3)
_cell_length_b                   49.365(3)
_cell_length_c                   49.365(3)
_cell_measurement_reflns_used    9215
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.601
_cell_measurement_theta_min      4.314
_cell_volume                     120298(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.1654
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            385503
_diffrn_reflns_theta_full        10.82
_diffrn_reflns_theta_max         10.82
_diffrn_reflns_theta_min         0.59
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.9176
_exptl_absorpt_correction_T_min  0.9176
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_density_diffrn    0.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             16072
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       0.00086(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.555
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         8236
_refine_ls_number_restraints     330
_refine_ls_restrained_S_all      1.582
_refine_ls_R_factor_all          0.1812
_refine_ls_R_factor_gt           0.1365
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1100P)^2^+60.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3015
_refine_ls_wR_factor_ref         0.3245
_reflns_number_gt                5823
_reflns_number_total             8236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b04608_si_003.cif
_cod_data_source_block           NPF-201
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 
;
_cod_original_cell_volume        120297(11)
_cod_original_sg_symbol_H-M      Pm-3n
_cod_database_code               4125328