Differentiable Detection of Volatile Amines with a Viologen-Derived Metal-Organic Material.
Sui, Qi; Li, Peng; Yang, Ning-Ning; Gong, Teng; Bu, Ran; Gao, En-Qing; ACS applied materials & interfaces 10 (2018) 11056–11062; doi:10.1021/acsami.8b01314

data_4515368
_publ_section_title
;
 Differentiable Detection of Volatile Amines with a Viologen-Derived
 Metal-Organic Material.
;
_journal_issue                   13
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              11056
_journal_page_last               11062
_journal_paper_doi               10.1021/acsami.8b01314
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C48 H54 Cd2 Cl N7 O28'
_chemical_formula_weight         1437.23
_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-2014
_cell_angle_alpha                90
_cell_angle_beta                 101.3530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7499(2)
_cell_length_b                   18.3486(4)
_cell_length_c                   16.6672(4)
_cell_measurement_reflns_used    9279
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.284
_cell_measurement_theta_min      3.622
_cell_volume                     2923.37(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26884
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.308
_diffrn_reflns_theta_min         3.622
_exptl_absorpt_coefficient_mu    7.068
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_platon_squeeze_details
;
TITL 1         P 21/c       R = 0.11
CELL    9.7499   18.3486   16.6672     90.00    101.35     90.00
SPGR P21/c
C101 0.376 0.663 0.339 !       6.19 eA-3
Q102 0.310 0.495 0.319 !       5.23 eA-3
Q103 0.816 0.990 0.347 !       4.44 eA-3
C104 0.543 0.370 0.090 !       3.38 eA-3
C105 0.261 0.515 0.016 !       2.51 eA-3
Q106 0.280 0.016 0.299 !       1.98 eA-3
Q107 0.839 0.500 0.188 !       1.82 eA-3
C108 0.489 0.956 0.444 !       1.81 eA-3
Q109 0.133 0.514 0.259 !       1.36 eA-3
Q110 0.616 0.998 0.294 !       1.15 eA-3
C111 0.726 1.000 0.415 !       1.15 eA-3
C112 0.368 0.920 0.483 !       1.14 eA-3
C113 0.554 0.452 0.081 !       1.12 eA-3
Q114 0.998 0.498 0.211 !       1.03 eA-3
C115 0.655 0.983 0.329 !       1.02 eA-3
Q116 0.628 0.503 0.203 !       0.98 eA-3
Q117 0.309 0.972 0.919 !       0.91 eA-3
Q118 0.917 0.547 0.137 !       0.91 eA-3
Q119 0.434 0.542 0.262 !       0.87 eA-3
Q120 0.312 0.361 0.902 !       0.84 eA-3
Q121 0.281 0.523 0.500 !       0.78 eA-3
Q122 0.064 0.516 0.085 !       0.75 eA-3
Q123 0.713 0.521 0.412 !       0.73 eA-3
Q124 0.203 0.494 0.546 !       0.70 eA-3
Q125 0.889 0.739 0.524 !       0.68 eA-3
Q126 0.488 0.481 0.277 !       0.67 eA-3
Q127 0.537 0.091 0.204 !       0.66 eA-3
Q128 0.086 0.518 0.025 !       0.66 eA-3
Q129 0.980 0.983 0.494 !       0.66 eA-3
Q130 0.439 0.487 0.445 !       0.66 eA-3
Q131 0.983 0.330 0.015 !       0.66 eA-3
Q132 0.477 0.203 0.373 !       0.65 eA-3
Q133 0.944 0.189-0.001 !       0.65 eA-3
Q134 0.624 0.795 0.074 !       0.63 eA-3
Q135 0.150 0.329 0.659 !       0.62 eA-3
Q136 0.782 0.736 0.039 !       0.62 eA-3
Q137 0.070 0.171 0.224 !       0.61 eA-3
Q138 0.067 0.741 0.475 !       0.61 eA-3
Q139 0.535 0.968 0.283 !       0.59 eA-3
Q140 0.189 0.379 0.620 !       0.59 eA-3
Q141 0.557 0.458 0.374 !       0.58 eA-3
C142 0.506 0.942 0.344 !       0.58 eA-3
Q143 0.128 0.398 0.630 !       0.58 eA-3
Q144 0.778 0.677 0.771 !       0.57 eA-3
Q145 0.148 0.073 0.129 !       0.57 eA-3
Q146 0.737 0.468 0.424 !       0.56 eA-3
Q147 0.555 0.979 0.122 !       0.55 eA-3
Q148 0.502 0.767 0.049 !       0.55 eA-3
Q149 0.478 0.982 0.151 !       0.54 eA-3
Q150 0.803 0.127 0.015 !       0.54 eA-3
Q151 0.271 0.826 0.985 !       0.53 eA-3
C152 0.557 0.544 0.837 !       0.53 eA-3
Q153 0.248 0.109 0.112 !       0.53 eA-3
Q154 0.834 0.517 0.641 !       0.51 eA-3
Q155 0.096 0.921 0.092 !       0.51 eA-3
Q156 0.894 0.379 0.472 !       0.50 eA-3
C157 0.650 0.952 0.388 !       0.50 eA-3
;
_refine_diff_density_max         0.962
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5312
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0732P)^2^+3.6494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1285
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3956
_reflns_number_total             5312
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b01314_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4515368
_shelxl_version_number           2014-3
_shelx_res_checksum              69511
_shelx_hkl_checksum              40244
_platon_squeeze_void_probe_radius 1.20
_shelx_fab_checksum              27090