#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/98/2009836.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009836
loop_
_publ_author_name
'Fackler, J. P.'
'Staples, R. J.'
'Khan, M. N. I.'
'Winpenny, R. E. P.'
_publ_section_title
;
 Two crystalline polymorphs of
 chloro[tris(2-cyanoethyl)phosphine]gold(I), [AuCl(C₉H₁₂N₃P)]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1020
_journal_page_last               1023
_journal_paper_doi               10.1107/S0108270193013472
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C9 H12 Au Cl N3 P'
_chemical_formula_weight         425.44
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 95.75(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.761(4)
_cell_length_b                   7.988(2)
_cell_length_c                   13.416(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1254.0(6)
_diffrn_measurement_device       R3m/E
_diffrn_measurement_method       Wyckoff
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .0315
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1954
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.02
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.25
_refine_diff_density_max         0.81
_refine_diff_density_min         -1.34
_refine_ls_goodness_of_fit_obs   1.25
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1298
_refine_ls_R_factor_obs          0.0345
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ) + 0.00059Fₒ²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0342
_reflns_number_observed          1298
_reflns_number_total             1644
_reflns_observed_criterion       F~o~^2^>3\s(F~o~)^2^
_cod_data_source_file            bk1000.cif
_cod_data_source_block           bk1000_structure_1_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~) +
0.00059F~o~^2^]' 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^(F~o~) + 0.00059F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1254.3(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C9 H12 Au1 Cl1 N3 P1'
_cod_database_code               2009836
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Au .06570(10) .26630(10) .04940(10) .0320(10)
Cl -.1023(3) .1926(4) -.0420(3) .0530(10)
P(1) .2272(3) .3300(4) .1424(2) .0320(10)
N(1) -.0822(9) .5077(16) .2111(8) .065(5)
N(2) .3918(13) .7282(16) -.1146(10) .076(6)
N(3) .5011(10) -.1806(14) .1328(8) .054(4)
C(1) .2094(9) .4105(14) .2677(7) .037(4)
C(2) .1341(11) .5649(16) .2717(9) .051(5)
C(3) .0120(12) .5313(15) .2367(8) .049(5)
C(4) .3135(10) .4865(14) .0853(8) .037(4)
C(5) .3019(11) .4771(13) -.0304(9) .044(5)
C(6) .3538(12) .6176(18) -.0769(9) .051(5)
C(7) .3205(9) .1497(14) .1733(8) .032(4)
C(8) .3588(10) .0613(14) .0839(8) .040(4)
C(9) .4384(10) -.0771(15) .1117(9) .040(4)
H(1a) .2836 .4349 .3010 .041
H(1b) .1737 .3246 .3038 .041
H(2a) .1622 .6454 .2270 .062
H(2b) .1394 .6104 .3382 .062
H(4a) .3924 .4688 .1090 .041
H(4b) .2905 .5959 .1049 .041
H(5a) .2219 .4746 -.0534 .050
H(5b) .3374 .3758 -.0502 .050
H(7a) .2809 .0716 .2118 .039
H(7b) .3880 .1885 .2127 .039
H(8a) .3943 .1400 .0427 .046
H(8b) .2923 .0146 .0466 .046
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Cl Au P(1) 177.80(10) yes
Au P(1) C(4) 113.6(4) yes
Au P(1) C(7) 113.9(4) yes
C(4) P(1) C(7) 106.7(5) yes
C(1) C(2) C(3) 112.9(10) yes
P(1) C(4) C(5) 113.0(8) yes
N(2) C(6) C(5) 178.2(14) yes
C(7) C(8) C(9) 112.7(9) yes
Au P(1) C(1) 115.2(4) yes
C(1) P(1) C(4) 105.3(5) yes
C(1) P(1) C(7) 100.9(5) yes
P(1) C(1) C(2) 115.9(8) yes
N(1) C(3) C(2) 178.8(14) yes
C(4) C(5) C(6) 113.3(10) yes
P(1) C(7) C(8) 114.2(7) yes
N(3) C(9) C(8) 178.5(13) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Au Cl 2.295(3) yes
P(1) C(1) 1.832(11) yes
P(1) C(7) 1.833(11) yes
N(2) C(6) 1.13(2) yes
C(2) C(3) 1.490(19) yes
C(5) C(6) 1.449(18) yes
N(3) C(9) 1.125(16) yes
Au P(1) 2.225(3) yes
P(1) C(4) 1.827(12) yes
N(1) C(3) 1.143(18) yes
C(1) C(2) 1.522(17) yes
C(4) C(5) 1.546(16) yes
C(7) C(8) 1.500(16) yes
C(8) C(9) 1.473(16) yes
