Fine-tuning of the confined space in microporous metal‒organic frameworks for efficient mercury removal
Mon, Marta; Qu, Xiaoni; Ferrando-Soria, Jesús; Pellicer-Carreño, Isaac; Sepúlveda-Escribano, Antonio; Ramos-Fernandez, Enrique V.; Jansen, Johannes C.; Armentano, Donatella; Pardo, Emilio; Journal of Materials Chemistry A 5 (2017) 20120–; doi:10.1039/C7TA06199D

data_7236645
_publ_section_title
;
 Fine-tuning of the confined space in microporous metal--organic
 frameworks for efficient mercury removal
;
_journal_issue                   38
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              20120
_journal_paper_doi               10.1039/C7TA06199D
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C24 H38 Cl Cu4 Hg0.5 N4 O15 S4'
_chemical_formula_weight         1140.73
_space_group_crystal_system      tetragonal
_space_group_IT_number           77
_space_group_name_Hall           'P 4c'
_space_group_name_H-M_alt        'P 42'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-08-02 deposited with the CCDC.
2017-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.0954(15)
_cell_length_b                   13.0954(15)
_cell_length_c                   11.5653(13)
_cell_measurement_reflns_used    5341
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      2.35
_cell_volume                     1983.3(4)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1064
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25429
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.986
_diffrn_reflns_theta_min         1.555
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.386
_exptl_absorpt_correction_T_max  0.290
_exptl_absorpt_correction_T_min  0.267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1134
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_platon_squeeze_details          ' '
_refine_diff_density_max         1.095
_refine_diff_density_min         -3.322
_refine_diff_density_rms         0.268
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.18(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3494
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.1045
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0975P)^2^+72.4588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2617
_refine_ls_wR_factor_ref         0.2708
_reflns_Friedel_coverage         0.897
_reflns_Friedel_fraction_full    0.971
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2914
_reflns_number_total             3494
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ta06199d2.cif
_cod_data_source_block           MARMON87_SQ
_cod_original_cell_volume        1983.3(5)
_cod_original_formula_sum        'C24 H38 Cl Cu4 Hg0.50 N4 O15 S4'
_cod_database_code               7236645
_shelxl_version_number           2013-4
_shelx_res_checksum              77945