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_7713997
_publ_section_title
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 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         '0.5(C78 H22 Au4 F40 N6 Pb2), 2(C2 H3 N)'
_chemical_formula_sum            'C43 H17 Au2 F20 N5 Pb'
_chemical_formula_weight         1584.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-25
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-09-05 deposited with the CCDC.	2023-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                69.099(3)
_cell_angle_beta                 77.706(4)
_cell_angle_gamma                88.931(4)
_cell_formula_units_Z            4
_cell_length_a                   13.3822(11)
_cell_length_b                   16.9843(16)
_cell_length_c                   20.4646(18)
_cell_measurement_reflns_used    9758
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      3.30
_cell_volume                     4237.3(7)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            134369
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.823
_exptl_absorpt_coefficient_mu    11.001
_exptl_absorpt_correction_T_max  0.0701
_exptl_absorpt_correction_T_min  0.0551
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.484
_exptl_crystal_description       prism
_exptl_crystal_F_000             2920
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.063
_refine_diff_density_max         3.579
_refine_diff_density_min         -3.125
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1271
_refine_ls_number_reflns         16682
_refine_ls_number_restraints     320
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0436P)^2^+11.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11500
_reflns_number_total             16682
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02000b2.cif
_cod_data_source_block           bsm32sm70_acn
_cod_database_code               7713997
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.544
_shelx_estimated_absorpt_t_min   0.293
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17,
 C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28, C29, C30, C31, C32, C33,
  C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45, C46, C47, C48,
 C49, C50, C51, C52, C53, C54, C55, C56, C57, C58, C59, C60, C61, C62, C63, C64,
  C65, C66, C67, C68, C69, C70, C71, C72, C73, C74, C75, C76, C77, C78, C79,
 C80, C81, C82, C83, C84, C85, C86, N1, N2, N3, N4, N5, N6, N7, N8, N9, N10, F1,
  F2, F3, F4, F5, F6, F7, F8, F9, F10, F11, F12, F13, F14, F15, F16, F17, F18,
 F19, F20, F21, F22, F23, F24, F25, F26, F27, F28, F29, F30, F31, F32, F33, F34,
  F35, F36, F37, F38, F39, F40
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(N9) = Uanis(N10)
Uanis(N4) = Uanis(N5)
4.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33),
 C36(H36), C37(H37), C38(H38), C39(H39), C68(H68), C69(H69), C70(H70), C71(H71),
  C74(H74), C75(H75), C76(H76), C79(H79), C80(H80), C81(H81), C82(H82)
4.b Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C84(H84A,H84B,H84C), C86(H86A,H86B,
 H86C)
;
_shelx_res_checksum              50347
_olex2_submission_original_sample_id bsm32sm70_acn
_olex2_submission_special_instructions 'No special instructions were received'