Mechanochemical preparation of strongly emissive monosubstituted triarylphosphane gold(i) compounds activated by hydrogen bonding driven aggregations
Luciani, Lorenzo; Sargentoni, Nicola; Graiff, Claudia; Monge, Miguel; Rodríguez-Castillo, María; López-de-Luzuriaga, José M.; Galassi, Rossana; RSC Advances 13 (2023) 25425–25436; doi:10.1039/D3RA03681B

data_7247244
_publ_section_title
;
 Mechanochemical preparation of strongly emissive monosubstituted
 triarylphosphane gold(i) compounds activated by hydrogen bonding driven
 aggregations
;
_journal_issue                   36
_journal_name_full               'RSC Advances'
_journal_page_first              25425
_journal_page_last               25436
_journal_paper_doi               10.1039/D3RA03681B
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C38 H30 Au Cl O4 P2, C H4 O'
_chemical_formula_sum            'C39 H34 Au Cl O5 P2'
_chemical_formula_weight         877.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-26
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-04-26 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.8470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.3936(11)
_cell_length_b                   11.0814(4)
_cell_length_c                   15.6192(6)
_cell_measurement_reflns_used    7585
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      27.67
_cell_measurement_theta_min      2.63
_cell_volume                     3773.4(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_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  0.0757
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49858
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.932
_diffrn_reflns_theta_min         2.831
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.095
_exptl_absorpt_correction_T_max  0.0294
_exptl_absorpt_correction_T_min  0.0102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1011 before and 0.0663 after correction.
The Ratio of minimum to maximum transmission is 0.3469.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       plate
_exptl_crystal_F_000             1736
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.014
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+5.8958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1019
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3482
_reflns_number_total             4506
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra03681b2.cif
_cod_data_source_block           1_CCDC1
_cod_database_code               7247244
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.945
_shelx_estimated_absorpt_t_min   0.655
_olex2_refinement_description
;
1. Others
 Fixed Sof: O3(0.5) H3A(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5)
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3A)
;
_shelx_res_checksum              80902
_olex2_submission_special_instructions 'No special instructions were received'