One-Pot Conversion of Fluorophores to Phosphorophores.
Soll, Matan; Sudhakar, Kolanu; Fridman, Natalia; Müller, Alexander; Röder, Beate; Gross, Zeev; Organic letters 18 (2016) 5840–5843; doi:10.1021/acs.orglett.6b02877

data_1544538
_publ_section_title
;
 One-Pot Conversion of Fluorophores to Phosphorophores.
;
_journal_issue                   22
_journal_name_full               'Organic letters'
_journal_page_first              5840
_journal_page_last               5843
_journal_paper_doi               10.1021/acs.orglett.6b02877
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C37 H8 Au F15 N4, 2/3(C H Cl3)'
_chemical_formula_sum            'C37.66667 H8.66667 Au Cl2 F15 N4'
_chemical_formula_weight         1070.02
_chemical_name_common            'Gross82 (Sudhakar)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   21.092(2)
_cell_length_b                   21.092(2)
_cell_length_c                   45.876(3)
_cell_measurement_reflns_used    7686
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.14
_cell_measurement_theta_min      1.63
_cell_volume                     20409(3)
_computing_cell_refinement       'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 2006)'
_computing_data_reduction        'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Mercury 3.7'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7584
_diffrn_reflns_theta_full        24.14
_diffrn_reflns_theta_max         24.14
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    4.603
_exptl_absorpt_correction_T_max  0.6081
_exptl_absorpt_correction_T_min  0.3389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'  
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             12256
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.874
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.113
_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     802
_refine_ls_number_reflns         7584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+95.7597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                6614
_reflns_number_total             7584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol6b02877_si_006.cif
_cod_data_source_block           Gross82
_cod_depositor_comments
;

 Adding full bibliography for 1544537--1544539.cif.

2019-05-05
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C113 H26 Au3 Cl6 F45 N12'
_cod_original_formula_weight         3210.06
_cod_original_formula_moiety         '3 (C37 H8 Au F15 N4), 2(C H Cl3)'
_cod_original_formula_units_Z            8
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               1544538