[1,2-Bis(diphenylphosphino)-1,2-dicarba-<i>closo</i>-dodecaborane-κ^2^<i>P</i>,<i>P</i>'][7,8-bis(diphenylphosphino)-7,8-dicarba-<i>nido</i>-undecaborato-κ^2^<i>P</i>,<i>P</i>']gold(I)‒dichloromethane‒water (2/1/1)
Ioppolo, Joseph A.; Clegg, Jack K.; Rendina, Louis M.; Acta Crystallographica Section E 65 (2009) m603–m604; doi:10.1107/S1600536809014937

data_2221846
_publ_section_title
;[1,2-Bis(diphenylphosphino)-1,2-dicarba-<i>closo</i>-dodecaborane-\k^2^<i>P</i>,<i>P</i>'][7,8-bis(diphenylphosphino)-7,8-dicarba-<i>nido</i>-undecaborato-\k^2^<i>P</i>,<i>P</i>']gold(I)--dichloromethane--water
 (2/1/1)
;
_journal_coeditor_code           TK2431
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m603
_journal_page_last               m604
_journal_paper_doi               10.1107/S1600536809014937
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Au (C26 H30 B10 P2) (C26 H30 B9 P2)], 0.5C H2 Cl2, 0.5H2 O'
_chemical_formula_moiety         'C52 H60 Au B19 P4, 0.5(C H2 Cl2), 0.5(H2 O)'
_chemical_formula_sum            'C52.5 H62 Au B19 Cl O0.5 P4'
_chemical_formula_weight         1262.71
_chemical_name_systematic
;
[1,2-Bis(diphenylphosphino)-1,2-dicarba-<i>closo</i>-dodecaborane-
\k^2^<i>P</i>,<i>P</i>'][7,8-bis(diphenylphosphino)-7,8-dicarba-<i>nido</i>-
undecaborato-\k^2^<i>P</i>,<i>P</i>']gold(I)--dichloromethane--
water (2/1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.131(3)
_cell_angle_beta                 90.849(3)
_cell_angle_gamma                105.839(2)
_cell_formula_units_Z            4
_cell_length_a                   13.2043(6)
_cell_length_b                   20.1424(9)
_cell_length_c                   23.5721(11)
_cell_measurement_reflns_used    5169
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      3.0
_cell_volume                     5879.3(5)
_computing_cell_refinement       'SAINT (Bruker--Nonius, 2003)'
_computing_data_collection       'APEX (Bruker--Nonius, 2003)'
_computing_data_reduction        'SAINT and XPREP (Bruker--Nonius, 2003)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997),
WinGX-32 (Farrugia, 1999),
POV-Ray (Cason, 2002) and
WebLab ViewerPro (Molecular Simulations, 2000)
;
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII FR591'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.106
_diffrn_reflns_av_sigmaI/netI    0.066
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            157624
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.694
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.47
_refine_diff_density_min         -1.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1397
_refine_ls_number_reflns         20684
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0344P)^2^+11.0634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                14971
_reflns_number_total             20684
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2431.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C52.5 H62 Au1 B19 Cl1 O0.5 P4'
_cod_database_code               2221846
_cod_database_fobs_code          2221846