<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_2007361
_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)(C21 H21 P)]'
_chemical_formula_structural     '[(m-tolyl)3PAuCN]'
_chemical_formula_sum            'C22 H21 Au N P'
_chemical_formula_weight         527.33
_chemical_name_common            cyanogold-phosphine
_chemical_name_systematic        Cyano-tri-(m-tolyl)phosphinegold(I)
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.312(2)
_cell_length_b                   12.996(3)
_cell_length_c                   13.308(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      18
_cell_volume                     1956.4(7)
_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         'normal-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1974
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.605
_exptl_absorpt_correction_T_max  0.467
_exptl_absorpt_correction_T_min  0.305
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_meas      1.71
_exptl_crystal_density_method    'Floatation in dibromoethane--CCl~4~'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.811
_refine_ls_abs_structure_details 'Flack (1983) parameter = -0.01(2)'
_refine_ls_extinction_coef       0.0008(3)
_refine_ls_extinction_method     SHELXL93_(Sheldrick,_1993)
_refine_ls_goodness_of_fit_all   1.060
_refine_ls_goodness_of_fit_obs   1.050
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         1959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_restrained_S_obs      1.050
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_obs          .0325
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0562P)^2^+1.0P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0905
_refine_ls_wR_factor_obs         .0780
_reflns_number_observed          1806
_reflns_number_total             1972
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            na1329.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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^)+(0.0562P)^2^+1.0P] 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^)+(0.0562P)^2^+1.0P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007361