Vapochromic Behaviour of a Gold(I)-Lead(II) complex as a VOC sensor
Moreno, Sonia; Royo, David; El Hachimi, Abdel Ghafour; Rodríguez-Castillo, María; Monge, Miguel; Olmos, Maria Elena; López-de-Luzuriaga, José Maria; Dalton Transactions  (2023) –; doi:10.1039/D3DT02000B

data_7713995
_publ_section_title
;
 Vapochromic Behaviour of a Gold(I)-Lead(II) complex as a VOC sensor
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02000B
_journal_year                    2023
_chemical_formula_moiety         'C39 H11 Au2 F20 N3 Pb, C7 H8'
_chemical_formula_sum            'C46 H19 Au2 F20 N3 Pb'
_chemical_formula_weight         1594.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-09-18 deposited with the CCDC.	2023-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.334(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7382(5)
_cell_length_b                   25.0335(13)
_cell_length_c                   15.6517(6)
_cell_measurement_reflns_used    3655
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.65
_cell_volume                     4435.5(3)
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28760
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         2.647
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    10.509
_exptl_absorpt_correction_T_max  0.5311
_exptl_absorpt_correction_T_min  0.4056
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.388
_exptl_crystal_description       prism
_exptl_crystal_F_000             2944
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.075
_refine_diff_density_max         1.035
_refine_diff_density_min         -1.396
_refine_diff_density_rms         0.194
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.237(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         7888
_refine_ls_number_restraints     266
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0404P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0910
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                6649
_reflns_number_total             7888
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02000b2.cif
_cod_data_source_block           mrc63sm70-verde
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7713995
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.353
_shelx_estimated_absorpt_t_max   0.506
_exptl_absorpt_correction_t_ave  0.4586
_shelx_res_checksum              72211