In situ large-scale construction of sulfur-functionalized metal‒organic framework and its efficient removal of Hg(ii) from water
Liang, Linfeng; Chen, Qihui; Jiang, Feilong; Yuan, Daqiang; Qian, Jinjie; Lv, Guangxun; Xue, Hui; Liu, Luyao; Jiang, Hai-Long; Hong, Maochun; Journal of Materials Chemistry A 4 (2016) 15370–; doi:10.1039/C6TA04927C

data_7236333
_publ_section_title
;
 &#x000D; In situ large-scale construction of sulfur-functionalized
 metal--organic framework and its efficient removal of Hg(ii) from water
;
_journal_issue                   40
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              15370
_journal_paper_doi               10.1039/C6TA04927C
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C54 H36 Co3 N42 O0 S6'
_chemical_formula_weight         1642.40
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-14 deposited with the CCDC.
2016-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.3588(3)
_cell_length_b                   23.3588(3)
_cell_length_c                   31.3531(10)
_cell_measurement_reflns_used    10231
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      50.1950
_cell_measurement_theta_min      4.4550
_cell_volume                     17107.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30519
_diffrn_reflns_theta_full        50.33
_diffrn_reflns_theta_max         50.33
_diffrn_reflns_theta_min         4.46
_exptl_absorpt_coefficient_mu    6.368
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77886
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             6648
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.574
_refine_diff_density_min         -1.505
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         4237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0839
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1656P)^2^+68.0142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2475
_refine_ls_wR_factor_ref         0.2598
_reflns_number_gt                3354
_reflns_number_total             4237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ta04927c2.cif
_cod_data_source_block           compound1
_cod_original_sg_symbol_H-M      I41/a
_cod_database_code               7236333