#------------------------------------------------------------------------------
#$Date: 2017-12-04 02:21:48 +0200 (Mon, 04 Dec 2017) $
#$Revision: 203920 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/43/4514307.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4514307
loop_
_publ_author_name
'Carden, Will G.'
'Pedziwiatr, Jakub'
'Abboud, Khalil A.'
'McElwee-White, Lisa'
_publ_section_title
;
 Halide Effects on the Sublimation Temperature of X-Au-L Complexes:
 Implications for Their Use as Precursors in Vapor Phase Deposition
 Methods.
;
_journal_issue                   46
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              40998
_journal_page_last               41005
_journal_paper_doi               10.1021/acsami.7b12465
_journal_volume                  9
_journal_year                    2017
_chemical_formula_sum            'C6 H18 Au I N3 P'
_chemical_formula_weight         487.07
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-10 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0773(10)
_cell_length_b                   11.4116(8)
_cell_length_c                   7.5983(5)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     1307.33(15)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker Apex2 SAINT (Bruker, 2014)'
_computing_molecular_graphics    'XP in SHELXTL-plus, Bruker 2014'
_computing_publication_material  'SHELXL2014/7, Sheldrick, G. M. 2014'
_computing_structure_refinement  'SHELXL2014/7, Sheldrick G. M. 2014'
_computing_structure_solution    'SHELXL2014/7, Sheldrick G. M. 2014'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21615
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         28.392
_diffrn_reflns_theta_min         2.702
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    13.701
_exptl_absorpt_correction_T_max  0.7741
_exptl_absorpt_correction_T_min  0.3708
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL2014 (Sheldrick, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.475
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.086
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.021
_refine_diff_density_max         2.104
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0250P)²+0.4180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0432
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1622
_reflns_number_total             1725
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am7b12465_si_003.cif
_cod_data_source_block           will5
_cod_database_code               4514307
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.385
_shelx_estimated_absorpt_t_max   0.762
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Au1 Au 0.78136(2) 0.7500 0.44183(2) 0.01985(6) Uani 1 2 d S T P
I1 I 0.89180(2) 0.7500 0.69928(3) 0.02681(7) Uani 1 2 d S T P
P1 P 0.67926(6) 0.7500 0.22485(12) 0.01959(18) Uani 1 2 d S T P
N1 N 0.68458(15) 0.6272(2) 0.1097(3) 0.0252(5) Uani 1 1 d . . .
N2 N 0.5726(2) 0.7500 0.2889(4) 0.0278(7) Uani 1 2 d S T P
C1 C 0.6203(2) 0.6008(3) -0.0302(4) 0.0374(7) Uani 1 1 d . . .
H1A H 0.5635 0.6384 -0.0029 0.056 Uiso 1 1 calc R U .
H1B H 0.6119 0.5158 -0.0384 0.056 Uiso 1 1 calc R U .
H1C H 0.6426 0.6307 -0.1428 0.056 Uiso 1 1 calc R U .
C2 C 0.7681(2) 0.5643(3) 0.0886(4) 0.0269(5) Uani 1 1 d . . .
H2A H 0.8075 0.5829 0.1874 0.040 Uiso 1 1 calc R U .
H2B H 0.7963 0.5880 -0.0219 0.040 Uiso 1 1 calc R U .
H2C H 0.7565 0.4798 0.0864 0.040 Uiso 1 1 calc R U .
C3 C 0.5399(2) 0.8566(3) 0.3764(5) 0.0408(7) Uani 1 1 d . . .
H3A H 0.5582 0.9256 0.3088 0.061 Uiso 1 1 calc R U .
H3B H 0.5648 0.8612 0.4954 0.061 Uiso 1 1 calc R U .
H3C H 0.4751 0.8540 0.3834 0.061 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
P1 Au1 I1 177.37(2) .
N1 P1 N1 115.81(17) 7_575
N1 P1 N2 101.51(11) 7_575
N1 P1 N2 101.51(11) .
N1 P1 Au1 110.71(8) 7_575
N1 P1 Au1 110.71(8) .
N2 P1 Au1 116.21(12) .
C2 N1 C1 112.9(2) .
C2 N1 P1 121.13(19) .
C1 N1 P1 121.6(2) .
C3 N2 C3 111.5(3) 7_575
C3 N2 P1 116.81(18) 7_575
C3 N2 P1 116.81(18) .
N1 C1 H1A 109.5 .
N1 C1 H1B 109.5 .
H1A C1 H1B 109.5 .
N1 C1 H1C 109.5 .
H1A C1 H1C 109.5 .
H1B C1 H1C 109.5 .
N1 C2 H2A 109.5 .
N1 C2 H2B 109.5 .
H2A C2 H2B 109.5 .
N1 C2 H2C 109.5 .
H2A C2 H2C 109.5 .
H2B C2 H2C 109.5 .
N2 C3 H3A 109.5 .
N2 C3 H3B 109.5 .
H3A C3 H3B 109.5 .
N2 C3 H3C 109.5 .
H3A C3 H3C 109.5 .
H3B C3 H3C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.2556(9) .
Au1 I1 2.5689(3) .
P1 N1 1.654(2) 7_575
P1 N1 1.654(2) .
P1 N2 1.680(3) .
N1 C2 1.458(4) .
N1 C1 1.470(4) .
N2 C3 1.471(3) 7_575
N2 C3 1.471(3) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
