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_7713996
_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         'C43 H19 Au2 F20 N3 O Pb, C4 H8 O'
_chemical_formula_sum            'C47 H27 Au2 F20 N3 O2 Pb'
_chemical_formula_weight         1646.84
_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     iterative
_audit_creation_date             2023-09-05
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-09-05 deposited with the CCDC.	2023-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                107.528(3)
_cell_angle_beta                 94.633(3)
_cell_angle_gamma                93.988(4)
_cell_formula_units_Z            2
_cell_length_a                   9.4745(10)
_cell_length_b                   14.2971(15)
_cell_length_c                   17.8209(17)
_cell_measurement_reflns_used    9513
_cell_measurement_temperature    138.40
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.87
_cell_volume                     2283.2(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      138.40
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.0405
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48066
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.925
_diffrn_reflns_theta_min         2.870
_exptl_absorpt_coefficient_mu    10.215
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1142 before and 0.0567 after correction.
The Ratio of minimum to maximum transmission is 0.7133.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.395
_exptl_crystal_description       prism
_exptl_crystal_F_000             1532
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.247
_refine_diff_density_max         0.811
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         10904
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0230
_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^)+(0.0159P)^2^+1.5413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0462
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9268
_reflns_number_total             10904
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02000b2.cif
_cod_data_source_block           bmrc17sm70thf
_cod_database_code               7713996
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.187
_shelx_estimated_absorpt_t_min   0.184
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O2A-C44A = O2A-C47A
 1.47 with sigma of 0.05
 C44A-C45A = C45A-C46A = C46A-C47A
 1.5 with sigma of 0.05
 O2A-C45A = C44A-C46A = C45A-C47A = C46A-O2A = C47A-C44A
 2.34 with sigma of 0.05
 O2B-C44B = O2B-C47B
 1.44 with sigma of 0.05
 C44B-C45B = C45B-C46B = C46B-C47B
 1.5 with sigma of 0.05
 O2B-C45B = C44B-C46B = C45B-C47B = C46B-O2B = C47B-C44B
 2.34 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
Uiso(C46A) = Uiso(C46B)
4. Others
 Fixed Sof: O2A(0.5) C44A(0.5) H44a(0.5) H44b(0.5) C45A(0.5) H45a(0.5)
 H45b(0.5) C46A(0.5) H46a(0.5) H46b(0.5) C47A(0.5) H47a(0.5) H47b(0.5) O2B(0.5)
 C44B(0.5) H44c(0.5) H44d(0.5) C45B(0.5) H45c(0.5) H45d(0.5) C46B(0.5)
 H46c(0.5) H46d(0.5) C47B(0.5) H47c(0.5) H47d(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C40(H40a,H40b), C41(H41a,H41b), C42(H42a,H42b), C43(H43a,H43b), C44A(H44a,
 H44b), C45A(H45a,H45b), C46A(H46a,H46b), C47A(H47a,H47b), C44B(H44c,H44d),
 C45B(H45c,H45d), C46B(H46c,H46d), C47B(H47c,H47d)
5.b 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)
;
_shelx_res_checksum              37915
_olex2_submission_special_instructions 'No special instructions were received'