<i>R</i>~3~PAuCN Complexes: [{Ph~2~(cyclohexyl)P}AuCN] and [{(<i>m</i>-Tolyl)~3~P}AuCN]
Al-Arfaj, A.R.; Reibenspies, J.H.; Hussain, M. Sakhawat; Isab, A.A.; Acta Crystallographica Section C 54 (1998) 716–719; doi:10.1107/S0108270197017198

data_2007360
_publ_section_title
;
 <i>R</i>~3~PAuCN Complexes: [{Ph~2~(cyclohexyl)P}AuCN] and
 [{(<i>m</i>-Tolyl)~3~P}AuCN]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              716
_journal_page_last               719
_journal_paper_doi               10.1107/S0108270197017198
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '[Au(CN)(C18 H21 P)]'
_chemical_formula_structural     '[Ph2(cyclohexyl)PAuCN]'
_chemical_formula_sum            'C19 H21 Au N P'
_chemical_formula_weight         491.30
_chemical_name_common            Cyanogold-phosphine
_chemical_name_systematic
;
Cyanodi(phenyl)cyclohexylphosphinegold(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                 94.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.384(2)
_cell_length_b                   17.237(3)
_cell_length_c                   11.307(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      15
_cell_volume                     1823.3(6)
_computing_cell_refinement       P3VAX
_computing_data_collection       'P3VAX (Siemens, 1990a)'
_computing_data_reduction        'XDISK (Siemens, 1990b)'
_computing_molecular_graphics    'XP (Siemens, 1990c)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3M'
_diffrn_measurement_method       \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  0.0883
_diffrn_reflns_av_sigmaI/netI    0.0938
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6424
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.153
_exptl_absorpt_correction_T_max  0.196
_exptl_absorpt_correction_T_min  0.152
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_meas      1.70
_exptl_crystal_density_method    'flotation in dibromoethane--CCl~4~'
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_obs   1.057
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.057
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_obs          .0466
_refine_ls_shift/esd_max         -0.009
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0521P)^2^+11.409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1315
_refine_ls_wR_factor_obs         .1121
_reflns_number_observed          2340
_reflns_number_total             3241
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            na1329.cif
_cod_data_source_block           I
_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^)+(0.0521P)^2^+11.409P] 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^)+(0.0521P)^2^+11.409P] 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        1823.2(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007360