μ-[7,8-Bis(diphenylphosphino)-7,8-dicarba-<i>nido</i>-undecaborato-1κ<i>P</i>,2κ<i>P</i>'](pentafluorophenyl-1κ<i>C</i>)(triphenylphosphine-2κ<i>P</i>)digold(I) Dichloromethane Solvate
Crespo, Olga; Gimeno, M. Concepción; Laguna, Antonio; Villacampa, M. Dolores; Acta Crystallographica Section C 54 (1998) 203–205; doi:10.1107/S0108270197013826

data_2007019
_publ_section_title
;\m-[7,8-Bis(diphenylphosphino)-7,8-dicarba-<i>nido</i>-undecaborato-1\k<i>P</i>,2\k<i>P</i>'](pentafluorophenyl-1\k<i>C</i>)(triphenylphosphine-2\k<i>P</i>)digold(I)
 Dichloromethane Solvate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              203
_journal_page_last               205
_journal_paper_doi               10.1107/S0108270197013826
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac
'[Au2 (C6 F5) (C18 H15 P) (C26 H30 B9 P2)] , C H2 Cl2'
_chemical_formula_moiety         '(C50 H45 Au2 B9 F5 P3) (CH~2~Cl~2~)'
_chemical_formula_sum            'C51 H47 Au2 B9 Cl2 F5 P3'
_chemical_formula_weight         1409.92
_chemical_name_systematic
;
\m-{7,8-Bis(diphenylphosphino)-7,8-dicarba-nido-undecaborato-P,P'}-
pentafluorophenyltriphenylphosphinedigold(I) dichloromethane 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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.360(2)
_cell_length_b                   17.042(3)
_cell_length_c                   25.080(5)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    173
_cell_measurement_theta_max      19
_cell_measurement_theta_min      15
_cell_volume                     5275.9(16)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'XP (Siemens, 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens Stoe AED-2'
_diffrn_measurement_method       \w/\q
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8846
_diffrn_reflns_theta_max         24.04
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.801
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.458
_exptl_absorpt_correction_type   '\y scans (XEMP; Siemens, 1990a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.570
_refine_diff_density_min         -1.828
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.040
_refine_ls_goodness_of_fit_obs   1.075
_refine_ls_hydrogen_treatment
'H9, H10, H10b, H11 with distance restraints, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         8285
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.069
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_obs          .0430
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0667P)^2^+7.0867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1081
_refine_ls_wR_factor_obs         .0987
_reflns_number_observed          6670
_reflns_number_total             8287
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            jz1248.cif
_cod_data_source_block           lola6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0667P)^2^+7.0867P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0667P)^2^+7.0867P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007019