(μ-Diphenylphosphanido-κ^2^<i>P</i>:<i>P</i>')bis[2,2'-(pyridine-2,6-diyl)diphenyl-κ^3^<i>C</i>^1^,<i>N</i>,<i>C</i>^1'^)gold(III)] perchlorate acetonitrile solvate
Li, Xin-Sheng; Mo, Juan; Zhang, Su-Mei; Yuan, Li; Liu, Jian-Hua; Acta Crystallographica Section E 64 (2008) m1126–m1127; doi:10.1107/S1600536808024537

data_2219276
_publ_section_title
;(\m-Diphenylphosphanido-\k^2^<i>P</i>:<i>P</i>')bis[2,2'-(pyridine-2,6-diyl)diphenyl-\k^3^<i>C</i>^1^,<i>N</i>,<i>C</i>^1'^)gold(III)]
 perchlorate acetonitrile solvate
;
_journal_coeditor_code           BX2152
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1126
_journal_page_last               m1127
_journal_paper_doi               10.1107/S1600536808024537
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Au2 (C17 H11 N)2 (C12 H10 P)] Cl O4, C2 H3 N'
_chemical_formula_moiety         'C46 H32 Au2 N2 P +, Cl O4 -, C2 H3 N'
_chemical_formula_sum            'C48 H35 Au2 Cl N3 O4 P'
_chemical_formula_weight         1178.14
_chemical_name_systematic
;
[\m-Diphenylphosphanido-\k^2^<i>P</i>:<i>P</i>']bis[(2,6-diphenylpyridine-
\k^3^<i>C</i>^2^,<i>N</i>,<i>C</i>^2'^)gold(III)] perchlorate acetonitrile
solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 98.828(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0612(16)
_cell_length_b                   13.526(2)
_cell_length_c                   29.640(5)
_cell_measurement_reflns_used    13552
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      1.4
_cell_volume                     3985.9(11)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'XP in SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            38570
_diffrn_reflns_theta_full        28.72
_diffrn_reflns_theta_max         28.72
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    7.511
_exptl_absorpt_correction_T_max  0.2210
_exptl_absorpt_correction_T_min  0.1472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.519
_refine_diff_density_min         -1.547
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         10221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0278P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0572
_reflns_number_gt                8923
_reflns_number_total             10221
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2152.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219276
_cod_database_fobs_code          2219276