Luminescentnido-Carborane-Diphosphine Anions [(PR2)2C2B9H10]-(R = Ph,iPr). Modification of Their Luminescence Properties upon Formation of Three-Coordinate Gold(I) Complexes
Olga Crespo; M. Concepción Gimeno; Peter G. Jones; Antonio Laguna; José M. López-de-Luzuriaga; Miguel Monge; Juan L. Pérez; Miguel A. Ramón; Inorganic Chemistry 42 (2003) 2061–2068; doi:10.1021/ic0259843

data_4313389
_publ_section_title
;
 Luminescentnido-Carborane-Diphosphine Anions [(PR2)2C2B9H10]-(R =
 Ph,iPr). Modification of Their Luminescence Properties upon Formation of
 Three-Coordinate Gold(I) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2061
_journal_page_last               2068
_journal_paper_doi               10.1021/ic0259843
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C32 H56 Au B9 P3'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_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            8
_cell_length_a                   17.7478(16)
_cell_length_b                   19.8792(18)
_cell_length_c                   21.3960(18)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     7548.8(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w-scans and f-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  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            125800
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    4.047
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.494
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    'BHB hydrogen difmap located,others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         11032
_refine_ls_number_restraints     193
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0228P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0521
_reflns_number_gt                7639
_reflns_number_total             11032
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0259843.cif
_cod_data_source_block           carbphos
_cod_depositor_comments
;

2020-10-30
Z value changed to be consistent with given formula
                 miguel
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_cod_original_formula_units_Z            4
_cod_database_code               4313389