A high surface area Zr(IV)-based metal‒organic framework showing stepwise gas adsorption and selective dye uptake
Lv, Xiu-Liang; Tong, Minman; Huang, Hongliang; Wang, Bin; Gan, Lei; Yang, Qingyuan; Zhong, Chongli; Li, Jian-Rong; Journal of Solid State Chemistry 223 (2015) 104–108; doi:10.1016/j.jssc.2014.07.001

data_1562103
_publ_section_title
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 A high surface area Zr(IV)-based metal--organic framework showing
 stepwise gas adsorption and selective dye uptake
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_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              104
_journal_page_last               108
_journal_paper_doi               10.1016/j.jssc.2014.07.001
_journal_volume                  223
_journal_year                    2015
_chemical_formula_moiety         'C48 H26 N0 O16 Zr3'
_chemical_formula_sum            'C48 H26 N0 O16 Zr3'
_chemical_formula_weight         1132.33
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 m'
_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            8
_cell_length_a                   30.2029(13)
_cell_length_b                   30.2029(13)
_cell_length_c                   30.2029(13)
_cell_measurement_reflns_used    3514
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      21.4152
_cell_measurement_theta_min      2.2364
_cell_volume                     27552(2)
_computing_cell_refinement       'Bruker  SAINT'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'Bruker  SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'BRUKER APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            40088
_diffrn_reflns_theta_full        28.68
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  0.9616
_exptl_absorpt_correction_T_min  0.9523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Corlorless
_exptl_crystal_density_diffrn    0.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Octahedral
_exptl_crystal_F_000             4480
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.000065(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   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         1781
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1043P)^2^+39.0993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1827
_reflns_number_gt                1447
_reflns_number_total             1781
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            JSSC-2015-223-104.CIF
_cod_data_source_block           BUT-30
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
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_cod_database_code               1562103