Improving stability against desolvation and mercury removal performance of Zr(iv)‒carboxylate frameworks by using bulky sulfur functions
He, Yonghe; Hou, Yun-Long; Wong, Yan-Lung; Xiao, Ran; Li, Mu-Qing; Hao, Zhifeng; Huang, Jian; Wang, Lei; Zeller, Matthias; He, Jun; Xu, Zhengtao; Journal of Materials Chemistry A 6 (2018) 1648–; doi:10.1039/C7TA06118H

data_7236643
_publ_section_title
;
 Improving stability against desolvation and mercury removal performance
 of Zr(iv)--carboxylate frameworks by using bulky sulfur functions
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              1648
_journal_paper_doi               10.1039/C7TA06118H
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C30 H30 N0.03 O10 S8 Zr'
_chemical_formula_weight         898.68
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-07 deposited with the CCDC.
2017-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   32.800(2)
_cell_length_b                   32.800(2)
_cell_length_c                   32.800(2)
_cell_measurement_temperature    270(2)
_cell_volume                     35288(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      270(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            34018
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.512
_diffrn_reflns_theta_min         2.484
_exptl_absorpt_coefficient_mu    0.672
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             14663
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         2683
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.509
_refine_ls_shift/su_mean         0.054
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1078P)^2^+23.9493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.1865
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2075
_reflns_number_total             2683
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ta06118h2.cif
_cod_data_source_block           Quest15mz376_0m
_cod_original_cell_volume        35287(6)
_cod_database_code               7236643
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              65584
_shelx_hkl_checksum              35601