Cyano[tri(cyclohexyl)phosphino]gold(I), [Au(CN){(C~6~H~11~)~3~P}]
Al-Arfaj, A.R.; Reibenspies, J.H.; Hussain, M. Sakhawat; Darensbourg, M.Y.; Akhtar, N.; Isab, A.A.; Acta Crystallographica Section C 53 (1997) 1553–1555; doi:10.1107/S0108270197008937

data_2006681
_publ_contact_author
;
J. H. Reibenspies
Department of Chemistry
Texas A & M University
College Station. Texas, 77843
U.S.A.
;
_publ_section_title
;
 Cyano[tri(cyclohexyl)phosphino]gold(I), [Au(CN){(C~6~H~11~)~3~P}]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1553
_journal_page_last               1555
_journal_paper_doi               10.1107/S0108270197008937
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Au(CN)(C~18~H~33~P)]'
_chemical_formula_sum            'C19 H33 Au N P'
_chemical_formula_weight         503.40
_chemical_name_systematic
;
cyanobis(tricyclohexyl)phosphino)gold(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.271(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.698(2)
_cell_length_b                   16.647(2)
_cell_length_c                   15.3084(15)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      12.13
_cell_measurement_theta_min      4.21
_cell_volume                     1916.9(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994b)'
_computing_data_reduction        'XSCANS XPREP'
_computing_molecular_graphics    'XP (Siemens, 1994a)'
_computing_publication_material  'CIFTAB SHELXL93'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0906
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3779
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.756
_exptl_absorpt_correction_T_max  0.248
_exptl_absorpt_correction_T_min  0.130
_exptl_absorpt_correction_type
'empirical via \y scans (XSCANS; Siemens, 1994)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.10
_refine_diff_density_min         -1.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.018
_refine_ls_goodness_of_fit_obs   1.069
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_restrained_S_obs      1.069
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_obs          .0472
_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^)+(0.0409P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1085
_refine_ls_wR_factor_obs         .0944
_reflns_number_observed          2370
_reflns_number_total             3374
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fr1044.cif
_cod_data_source_block           mh02
_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:

'_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^)+(0.0409P)^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^)+(0.0409P)^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        1916.9(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006681