A Zr metal-organic framework based on tetrakis(4-carboxyphenyl) silane and factors affecting the hydrothermal stability of Zr-MOFs.
Wang, Shufen; Wang, Jingjing; Cheng, Weiwei; Yang, Xiaowei; Zhang, Zaiyong; Xu, Yan; Liu, Hongke; Wu, Yong; Fang, Min; Dalton transactions (Cambridge, England : 2003) 44 (2015) 8049–8061; doi:10.1039/c5dt00421g

data_7034710
_publ_section_title
;
 A Zr metal-organic framework based on tetrakis(4-carboxyphenyl) silane
 and factors affecting the hydrothermal stability of Zr-MOFs.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8049
_journal_page_last               8061
_journal_paper_doi               10.1039/c5dt00421g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C28 H16 O16 Si Zr3 '
_chemical_formula_sum            'C28 H16 O16 Si Zr3'
_chemical_formula_weight         910.16
_chemical_name_systematic        Zr-TCPS
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-20 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.228(3)
_cell_length_b                   15.228(3)
_cell_length_c                   28.791(5)
_cell_measurement_reflns_used    3362
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.41
_cell_volume                     6676(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w 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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            24824
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond-like
_exptl_crystal_F_000             1784.0
_exptl_crystal_preparation       'Luminescent, semiconductor'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DMF/formic acid'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         3362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+3.3121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                2899
_reflns_number_total             3362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00421g2.cif
_cod_data_source_block           a01
_cod_depositor_comments          'Adding full bibliography for 7034710.cif.'
_cod_original_cell_volume        6676(3)
_cod_database_code               7034710