Harvesting greenish blue luminescence in gold(i) complexes and their application as promising bioactive molecules and cellular bioimaging agents
Favarin, Lis R. V.; Laranjeira, G. B.; Teixeira, Cristiane F. A.; Silva, Heveline; Micheletti, A. C.; Pizzuti, Lucas; Machulek Júnior, Amilcar; Caires, Anderson R. L.; Deflon, Victor M.; Pesci, Rafaela B. P.; Rocha, C. N. Lima; Correa, J. R.; Pinto, L. M. C.; Casagrande, Gleison Antônio; New Journal of Chemistry 44 (2020) 6862–6871; doi:10.1039/D0NJ01339K

data_7059486
_publ_section_title
;
 Harvesting greenish blue luminescence in gold(i) complexes and their
 application as promising bioactive molecules and cellular bioimaging
 agents
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6862
_journal_page_last               6871
_journal_paper_doi               10.1039/D0NJ01339K
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C36 H36 Au F6 N3 O2 P2 S'
_chemical_formula_sum            'C36 H36 Au F6 N3 O2 P2 S'
_chemical_formula_weight         947.64
_chemical_melting_point          136.0(10)
_chemical_name_systematic
'Mixed phosphine/thiocarbamoyloyrazoline Gold(I) complex'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2016-09-30T16:03:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-10-16 deposited with the CCDC.	2020-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.515(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.730(4)
_cell_length_b                   14.896(5)
_cell_length_c                   16.543(5)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      26.84
_cell_measurement_theta_min      2.49
_cell_measurement_wavelength     0.71073
_cell_volume                     3735.0(19)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker apex II'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53312
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.176
_diffrn_reflns_theta_min         2.495
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.147
_exptl_absorpt_correction_T_max  26.41
_exptl_absorpt_correction_T_min  1.61
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1872
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     462
_refine_ls_number_reflns         10998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+3.6782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1097
_reflns_Friedel_coverage         0
_reflns_number_gt                7722
_reflns_number_total             10998
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj01339k2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '135-137' was changed to
'136.0(10)' -- the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7059484--7059486.cif.

 Adding full bibliography for 7059484--7059486.cif.
;
_cod_original_cell_volume        3734.8(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7059486