Conductive Stimuli-Responsive Coordination Network Linked with Bismuth for Chemiresistive Gas Sensing.
Aykanat, Aylin; Jones, Christopher G.; Cline, Evan; Stolz, Robert M.; Meng, Zheng; Nelson, Hosea M.; Mirica, Katherine A.; ACS applied materials & interfaces 13 (2021) 60306–60318; doi:10.1021/acsami.1c14453

data_4519204
_publ_section_title
;
 Conductive Stimuli-Responsive Coordination Network Linked with Bismuth
 for Chemiresistive Gas Sensing.
;
_journal_issue                   50
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              60306
_journal_page_last               60318
_journal_paper_doi               10.1021/acsami.1c14453
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C36 H13 Bi2 O12, 2(O), H'
_chemical_formula_sum            'C36 H14 Bi2 O14'
_chemical_formula_weight         1088.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 97.1(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.51(3)
_cell_length_b                   7.790(10)
_cell_length_c                   20.59(5)
_cell_measurement_reflns_used    990
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.717
_cell_measurement_theta_min      0.088
_cell_volume                     2628(9)
_computing_cell_refinement       'XDS XSCALE'
_computing_data_collection       Ceta-D
_computing_data_reduction        XDSCONV
_computing_molecular_graphics    shelxle
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.651
_diffrn_measured_fraction_theta_max 0.651
_diffrn_measurement_device_type  'Talos F200C'
_diffrn_measurement_method       'continuous rotation'
_diffrn_radiation_type           '200 KeV electrons'
_diffrn_radiation_wavelength     0.02508
_diffrn_reflns_av_R_equivalents  0.1452
_diffrn_reflns_av_unetI/netI     0.1675
_diffrn_reflns_Laue_measured_fraction_full 0.651
_diffrn_reflns_Laue_measured_fraction_max 0.651
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4744
_diffrn_reflns_point_group_measured_fraction_full 0.651
_diffrn_reflns_point_group_measured_fraction_max 0.651
_diffrn_reflns_theta_full        0.717
_diffrn_reflns_theta_max         0.717
_diffrn_reflns_theta_min         0.088
_diffrn_source                   'electron microscope FEG'
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  0.0
_exptl_absorpt_correction_T_min  0.0
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.751
_exptl_crystal_description       'flat sheets'
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.195
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         1777
_refine_ls_number_restraints     782
_refine_ls_restrained_S_all      1.822
_refine_ls_R_factor_all          0.2636
_refine_ls_R_factor_gt           0.1848
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3977
_refine_ls_wR_factor_ref         0.4153
_reflns_Friedel_coverage         0.000
_reflns_number_gt                990
_reflns_number_total             1777
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c14453_si_004.cif
_cod_data_source_block           BiHHTP_NO
_cod_original_cell_volume        2628(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4519204
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              54675
_shelx_hkl_checksum              21004