A semiconducting gyroidal metal-sulfur framework for chemiresistive sensing
Huang, Jiahong; He, Yonghe; Yao, Ming-Shui; He, Jun; Xu, Gang; Zeller, Matthias; Xu, Zhengtao; Journal of Materials Chemistry A 5 (2017) 16139–; doi:10.1039/C7TA02069D

data_7236565
_publ_section_title
;
 A semiconducting gyroidal metal-sulfur framework for chemiresistive
 sensing
;
_journal_issue                   31
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              16139
_journal_paper_doi               10.1039/C7TA02069D
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         '2(C18 H6.50 O Pb3 S6), 6(H2 O)'
_chemical_formula_sum            'C36 H25 O8 Pb6 S12'
_chemical_formula_weight         2213.48
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2016-09-24 deposited with the CCDC.
2017-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   19.88410(10)
_cell_measurement_reflns_used    8768
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.7360
_cell_measurement_theta_min      3.1180
_cell_volume                     7861.72(7)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
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_computing_structure_refinement
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SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev714 (H\"ubschle et al., 2011)
;
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -74.00   35.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.3249   77.0000  -90.0000 109

  2 omega  -74.00   35.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.3249   77.0000  120.0000 109

  3 omega   88.00  144.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      106.3615   77.0000  150.0000 56

  4 omega   86.00  165.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      106.3615   77.0000   60.0000 79

  5 omega   85.00  178.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      106.3615   77.0000 -180.0000 93

  6 omega  117.00  162.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      106.3615   77.0000   30.0000 45

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0040270000
_diffrn_orient_matrix_UB_12      -0.0735413000
_diffrn_orient_matrix_UB_13      -0.0243508000
_diffrn_orient_matrix_UB_21      -0.0412012000
_diffrn_orient_matrix_UB_22      -0.0186893000
_diffrn_orient_matrix_UB_23      0.0628666000
_diffrn_orient_matrix_UB_31      -0.0654492000
_diffrn_orient_matrix_UB_32      0.0162041000
_diffrn_orient_matrix_UB_33      -0.0380189000
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21276
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.715
_diffrn_reflns_theta_min         3.850
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    27.685
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             3956
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.157
_refine_diff_density_max         2.603
_refine_diff_density_min         -1.609
_refine_diff_density_rms         0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2650
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0655P)^2^+251.8441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2235
_reflns_number_total             2650
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ta02069d2.cif
_cod_data_source_block           ggc
_cod_original_cell_volume        7861.72(12)
_cod_database_code               7236565
_shelx_shelxl_version_number     2014/7
_cell_oxdiff_length_a            19.8930(6)
_cell_oxdiff_length_b            19.8552(7)
_cell_oxdiff_length_c            19.9042(6)
_cell_oxdiff_angle_alpha         89.998(3)
_cell_oxdiff_angle_beta          89.964(2)
_cell_oxdiff_angle_gamma         90.054(3)
_cell_oxdiff_volume              7861.7(4)
_cell_oxdiff_measurement_reflns_used 8768
_shelx_res_checksum              6514
_shelx_hkl_checksum              6734
_shelx_fab_checksum              59082