#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/44/2004495.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_2004495
loop_
_publ_author_name
'Assefa, Z.'
'Staples, R. J.'
'Fackler, Jnr, J. P.'
_publ_section_title
;
 Bis(1,3,5-triaza-7-phosphaadamantane-P)gold(I) Chloride
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              305
_journal_page_last               307
_journal_paper_doi               10.1107/S0108270195008183
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C12 H24 Au1 Cl1 N6 P2'
_chemical_formula_sum            'C12 H24 Au Cl N6 P2'
_chemical_formula_weight         546.7
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 104.35(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   5.992(1)
_cell_length_b                   23.577(9)
_cell_length_c                   6.563(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     898.2(5)
_diffrn_measurement_device       R3m/E
_diffrn_measurement_method       wyckoff
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1313
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.505
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   'empirical, \y scans (Sheldrick, 1985)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.02
_exptl_crystal_description       block
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.12
_refine_diff_density_min         -2.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.48
_refine_ls_hydrogen_treatment
'H atoms refined using a riding model (C-H = 0.96\%A)'
_refine_ls_number_parameters     61
_refine_ls_number_reflns         895
_refine_ls_R_factor_obs          0.0585
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ) + 0.0046Fₒ²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1103
_reflns_number_observed          895
_reflns_number_total             1152
_reflns_observed_criterion       'F~o~^2^ > 3\s(F~o~)^2^'
_cod_data_source_file            fg1043.cif
_cod_data_source_block           fg1043a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.0046F~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~) + 0.0046F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        898.3(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C12 H24 Au1 Cl1 N6 P2'
_cod_database_code               2004495
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Au .0 .5000 .5000 .043(1)
Cl .283(4) .5245(8) .978(2) .109(8)
P(1) .1902(9) .4170(2) .5063(7) .030(2)
N(1) .237(3) .3076(7) .357(2) .038(4)
N(2) .354(3) .3208(7) .749(2) .040(4)
N(3) .605(3) .3590(7) .523(2) .035(4)
C(1) .090(4) .3607(9) .311(3) .045(5)
C(2) .223(4) .3733(9) .746(3) .048(5)
C(3) .519(3) .418(1) .506(3) .046(5)
C(4) .240(4) .2860(9) .568(3) .051(5)
C(5) .585(4) .3341(8) .725(3) .036(4)
C(6) .473(4) .320(1) .359(3) .045(5)
H(1A) .0946 .3745 .1746 .080
H(1B) -.0667 .3512 .3072 .080
H(2A) .0733 .3645 .7672 .080
H(2B) .3031 .3958 .8635 .080
H(3A) .6045 .4398 .6221 .080
H(3B) .5370 .4349 .3778 .080
H(4A) .3132 .2494 .5809 .080
H(4B) .0833 .2804 .5736 .080
H(5A) .6743 .2997 .7474 .080
H(5B) .6557 .3600 .8344 .080
H(6A) .4764 .3345 .2239 .080
H(6B) .5537 .2842 .3767 .080
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P(1) Au P(1) 3_566 180.00(10) yes
P(1) Au Cl 3_566 89.8(8) yes
Au P(1) C(2) . 116.3(8) no
Au P(1) C(3) . 119.3(8) no
C(2) P(1) C(3) . 97.0(10) no
C(1) N(1) C(6) . 111(2) no
C(2) N(2) C(4) . 109.0(10) no
C(4) N(2) C(5) . 107(2) no
C(3) N(3) C(6) . 115.0(10) no
P(1) C(1) N(1) . 113.0(10) no
P(1) C(3) N(3) . 109.0(10) no
N(2) C(5) N(3) . 118.0(10) no
Au P(1) C(1) . 122.5(7) no
C(1) P(1) C(2) . 98.0(9) no
C(1) P(1) C(3) . 99.0(10) no
C(1) N(1) C(4) . 110(2) no
C(4) N(1) C(6) . 106.0(10) no
C(2) N(2) C(5) . 110(2) no
C(3) N(3) C(5) . 110.0(10) no
C(5) N(3) C(6) . 105.0(10) no
P(1) C(2) N(2) . 115.0(10) no
N(1) C(4) N(2) . 118(2) no
N(1) C(6) N(3) . 119(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au P(1) . 2.261(5) yes
Au P(1) 3_566 2.261(5) yes
P(1) C(1) . 1.84(2) no
P(1) C(3) . 1.97(2) no
N(1) C(4) . 1.47(2) no
N(2) C(2) . 1.47(3) no
N(2) C(5) . 1.47(3) no
N(3) C(5) . 1.48(2) no
P(1) C(2) . 1.85(2) no
N(1) C(1) . 1.52(3) no
N(1) C(6) . 1.44(3) no
N(2) C(4) . 1.47(2) no
N(3) C(3) . 1.48(3) no
N(3) C(6) . 1.49(2) no
