#------------------------------------------------------------------------------
#$Date: 2019-11-22 21:23:18 +0100 (Fri 22 de Nov de 2019) $
#$Revision: 231422 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/31/4003189.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_4003189
loop_
_publ_author_name
'Griffiths, Matthew B. E.'
'Koponen, Sara E.'
'Mandia, David J.'
'McLeod, Jennifer F.'
'Coyle, Jason P.'
'Sims, Jeffrey J.'
'Giorgi, Javier B.'
'Sirianni, Eric R.'
'Yap, Glenn P. A.'
'Barry, Seán T.'
_publ_section_title
;
 Surfactant Directed Growth of Gold Metal Nanoplates by Chemical Vapor
 Deposition
;
_journal_issue                   17
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6116
_journal_paper_doi               10.1021/acs.chemmater.5b02712
_journal_volume                  27
_journal_year                    2015
_chemical_formula_sum            'C15 H36 Au N3 Si2'
_chemical_formula_weight         511.61
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.994(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.855(7)
_cell_length_b                   12.366(4)
_cell_length_c                   10.331(3)
_cell_measurement_reflns_used    1016
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.28
_cell_volume                     2196.8(12)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       ω
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14560
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.805
_exptl_absorpt_correction_T_max  0.6699
_exptl_absorpt_correction_T_min  0.2544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.167
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         2705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0148
_refine_ls_R_factor_gt           0.0142
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0222P)²+0.1784P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0363
_refine_ls_wR_factor_ref         0.0366
_reflns_number_gt                2625
_reflns_number_total             2705
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm5b02712_si_002.cif
_cod_data_source_block           seab060
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4003189
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Au Au 0.0000 0.359239(6) 0.2500 0.03056(4) Uani 1 2 d S
Si Si -0.08826(4) 0.14123(4) 0.20598(7) 0.03794(13) Uani 1 1 d .
N1 N 0.06221(10) 0.58396(12) 0.28796(18) 0.0360(3) Uani 1 1 d .
N3 N 0.0000 0.19432(18) 0.2500 0.0409(5) Uani 1 2 d S
C1 C 0.0000 0.5194(2) 0.2500 0.0291(4) Uani 1 2 d S
C2 C 0.03928(14) 0.69795(16) 0.2545(3) 0.0499(5) Uani 1 1 d .
H2A H 0.0348 0.7203 0.1585 0.060 Uiso 1 1 calc R
H2B H 0.0766 0.7461 0.3351 0.060 Uiso 1 1 calc R
C3 C 0.13729(11) 0.54378(15) 0.3109(2) 0.0374(4) Uani 1 1 d .
H3A H 0.1465 0.4708 0.3586 0.045 Uiso 1 1 calc R
C4 C 0.20324(15) 0.6177(2) 0.4175(3) 0.0532(5) Uani 1 1 d .
H4A H 0.2026 0.6242 0.5115 0.080 Uiso 1 1 calc R
H4B H 0.1964 0.6894 0.3721 0.080 Uiso 1 1 calc R
H4C H 0.2531 0.5872 0.4376 0.080 Uiso 1 1 calc R
C5 C 0.13565(16) 0.5308(2) 0.1627(3) 0.0563(6) Uani 1 1 d .
H5A H 0.0927 0.4828 0.0970 0.084 Uiso 1 1 calc R
H5B H 0.1849 0.4995 0.1807 0.084 Uiso 1 1 calc R
H5C H 0.1282 0.6017 0.1150 0.084 Uiso 1 1 calc R
C6 C -0.08757(17) -0.00862(19) 0.2343(4) 0.0762(8) Uani 1 1 d .
H6A H -0.0677 -0.0451 0.1760 0.114 Uiso 1 1 calc R
H6B H -0.1406 -0.0335 0.2011 0.114 Uiso 1 1 calc R
H6C H -0.0541 -0.0255 0.3405 0.114 Uiso 1 1 calc R
C7 C -0.16293(16) 0.1667(2) 0.0050(3) 0.0622(6) Uani 1 1 d .
H7A H -0.1450 0.1356 -0.0597 0.093 Uiso 1 1 calc R
H7B H -0.1705 0.2448 -0.0126 0.093 Uiso 1 1 calc R
H7C H -0.2123 0.1330 -0.0174 0.093 Uiso 1 1 calc R
C8 C -0.1269(2) 0.2031(3) 0.3219(4) 0.0766(9) Uani 1 1 d .
H8A H -0.0896 0.1916 0.4281 0.115 Uiso 1 1 calc R
H8B H -0.1766 0.1691 0.2966 0.115 Uiso 1 1 calc R
H8C H -0.1348 0.2808 0.3014 0.115 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Au 0.03025(6) 0.01954(6) 0.03814(6) 0.000 0.01428(4) 0.000
Si 0.0403(3) 0.0256(3) 0.0450(3) -0.00017(18) 0.0192(3) -0.00623(17)
N1 0.0428(8) 0.0206(7) 0.0411(7) -0.0008(6) 0.0184(7) -0.0050(6)
N3 0.0365(11) 0.0214(10) 0.0597(13) 0.000 0.0202(10) 0.000
C1 0.0337(11) 0.0236(11) 0.0249(9) 0.000 0.0108(9) 0.000
C2 0.0630(13) 0.0210(9) 0.0652(13) 0.0025(9) 0.0317(11) -0.0002(9)
C3 0.0392(9) 0.0350(9) 0.0369(8) -0.0005(7) 0.0182(7) -0.0071(7)
C4 0.0490(13) 0.0558(12) 0.0536(12) -0.0080(10) 0.0247(11) -0.0204(10)
C5 0.0682(15) 0.0592(15) 0.0496(12) -0.0035(10) 0.0356(11) -0.0034(12)
C6 0.0682(16) 0.0352(12) 0.101(2) 0.0094(13) 0.0241(15) -0.0138(11)
C7 0.0473(13) 0.0672(15) 0.0566(14) 0.0044(12) 0.0144(11) -0.0075(12)
C8 0.088(2) 0.080(2) 0.0899(19) -0.0261(17) 0.0664(18) -0.0322(17)
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'
Si Si 0.0817 0.0704 '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
_geom_angle_site_symmetry_3
C1 Au N3 180.0 . .
N3 Si C6 114.34(12) . .
N3 Si C8 111.48(11) . .
C6 Si C8 106.05(15) . .
N3 Si C7 111.60(10) . .
C6 Si C7 106.14(13) . .
C8 Si C7 106.73(16) . .
C1 N1 C2 111.56(17) . .
C1 N1 C3 123.42(16) . .
C2 N1 C3 122.08(15) . .
Si N3 Si 134.75(15) 2 .
Si N3 Au 112.63(7) 2 .
Si N3 Au 112.63(7) . .
N1 C1 N1 107.7(2) 2 .
N1 C1 Au 126.14(11) 2 .
N1 C1 Au 126.14(11) . .
N1 C2 C2 101.70(11) . 2
N1 C3 C4 110.41(17) . .
N1 C3 C5 111.22(17) . .
C4 C3 C5 111.62(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au C1 1.981(3) .
Au N3 2.039(2) .
Si N3 1.7064(12) .
Si C6 1.875(2) .
Si C8 1.878(3) .
Si C7 1.879(3) .
N1 C1 1.354(2) .
N1 C2 1.468(3) .
N1 C3 1.474(3) .
N3 Si 1.7063(12) 2
C1 N1 1.354(2) 2
C2 C2 1.516(5) 2
C3 C4 1.524(3) .
C3 C5 1.524(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C6 Si N3 Si 9.37(12) 2
C8 Si N3 Si 129.65(14) 2
C7 Si N3 Si -111.11(11) 2
C6 Si N3 Au -170.63(12) .
C8 Si N3 Au -50.35(14) .
C7 Si N3 Au 68.89(11) .
C1 Au N3 Si 14(14) 2
C1 Au N3 Si -166(100) .
C2 N1 C1 N1 -8.30(10) 2
C3 N1 C1 N1 -169.18(19) 2
C2 N1 C1 Au 171.70(10) .
C3 N1 C1 Au 10.82(19) .
N3 Au C1 N1 162(9) 2
N3 Au C1 N1 -18(10) .
C1 N1 C2 C2 20.3(2) 2
C3 N1 C2 C2 -178.5(2) 2
C1 N1 C3 C4 -153.70(16) .
C2 N1 C3 C4 47.4(2) .
C1 N1 C3 C5 81.8(2) .
C2 N1 C3 C5 -77.1(2) .
