<i>cis</i>-[7,8-Bis(diphenylphosphino)-7,8-dicarba-<i>nido</i>-undecaborato-<i>P</i>,<i>P</i>']dichlorogold(III) Chloroform Solvate
Jones, Peter G.; Villacampa, M. Dolores; Crespo, Olga; Gimeno, M. Concepcíon; Laguna, Antonio; Acta Crystallographica Section C 53 (1997) 570–572; doi:10.1107/S0108270197002059

data_2006107
_publ_section_title
;<i>cis</i>-[7,8-Bis(diphenylphosphino)-7,8-dicarba-<i>nido</i>-undecaborato-<i>P</i>,<i>P</i>']dichlorogold(III)
 Chloroform Solvate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              570
_journal_page_last               572
_journal_paper_doi               10.1107/S0108270197002059
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Au Cl2 {C2 B9 H10(C12 H10 P)2}] , C H Cl3'
_chemical_formula_moiety         '(C26 H30 Au B9 Cl2 P2) (C H Cl3)'
_chemical_formula_sum            'C27 H31 Au B9 Cl5 P2'
_chemical_formula_weight         888.96
_chemical_name_systematic
;
 ?
;
_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                 93.360(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.872(2)
_cell_length_b                   8.477(2)
_cell_length_c                   34.557(5)
_cell_measurement_reflns_used    62
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      2.5
_cell_volume                     3471.8(11)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1994b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w-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  0.0771
_diffrn_reflns_av_sigmaI/netI    0.1222
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            6164
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.735
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   '\y scans (XEMP; Siemens, 1994a)'
_exptl_crystal_colour            colour
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.839
_refine_diff_density_min         -1.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.820
_refine_ls_goodness_of_fit_obs   0.942
_refine_ls_hydrogen_treatment
'open face B-H with distance restraints, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         6097
_refine_ls_number_restraints     298
_refine_ls_restrained_S_all      0.805
_refine_ls_restrained_S_obs      0.909
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_obs          .0412
_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^)+(0.0171P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0700
_refine_ls_wR_factor_obs         .0624
_reflns_number_observed          3852
_reflns_number_total             6098
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1231.cif
_cod_data_source_block           small
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0171P)^2^] 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^)+(0.0171P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3471.7(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006107