Chloro[(di-<i>tert</i>-butylphosphino)cobaltocenium-κ<i>P</i>]gold(I) hexafluorophosphate
Li, Li-Yan; Ren, Yong; Yu, Guang-Ao; Liu, Sheng-Hua; Acta Crystallographica Section E 62 (2006) m249–m250; doi:10.1107/S1600536806000341

data_2208139
_publ_section_title
;
 Chloro[(di-<i>tert</i>-butylphosphino)cobaltocenium-\k<i>P</i>]gold(I)
 hexafluorophosphate
;
_journal_coeditor_code           OM6282
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m249
_journal_page_last               m250
_journal_paper_doi               10.1107/S1600536806000341
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Au Co (C5 H5) (C13 H22 P) Cl] P F6'
_chemical_formula_moiety         'C18 H27 Au Cl Co P +, F6 P -'
_chemical_formula_sum            'C18 H27 Au Cl Co F6 P2'
_chemical_formula_weight         710.68
_chemical_name_systematic
;
Chloro[(di-tert-butylphosphino)cobaltocenium-\kP]gold(I) hexafluorophosphate
;
_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                100.384(2)
_cell_angle_beta                 99.487(2)
_cell_angle_gamma                102.035(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4139(12)
_cell_length_b                   9.3680(13)
_cell_length_c                   15.031(2)
_cell_measurement_reflns_used    5047
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      2.18
_cell_volume                     1114.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8158
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.636
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.975
_refine_diff_density_min         -1.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0497P)^2^+2.53P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                3888
_reflns_number_total             4303
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6282.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_cell_volume        1114.3(3)
_cod_database_code               2208139
_cod_database_fobs_code          2208139