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#$Date: 2019-10-28 05:52:19 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219785 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/46/4514600.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_4514600
loop_
_publ_author_name
'Carden, Will G.'
'Thorman, Rachel M.'
'Unlu, Ilyas'
'Abboud, Khalil A.'
'Fairbrother, D. Howard'
'McElwee-White, Lisa'
_publ_section_title
;
 Design, Synthesis, and Evaluation of CF₃AuCNR Precursors for
 Focused Electron Beam-Induced Deposition of Gold.
;
_journal_issue                   12
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              11976
_journal_page_last               11987
_journal_paper_doi               10.1021/acsami.8b18368
_journal_volume                  11
_journal_year                    2019
_chemical_formula_sum            'C3 H3 Au F3 N'
_chemical_formula_weight         307.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
; 
2018-09-14 # Formatted by publCIF 
  
;
_cell_angle_alpha                90
_cell_angle_beta                 98.9460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1992(12)
_cell_length_b                   5.8322(4)
_cell_length_c                   5.6685(4)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.96
_cell_measurement_theta_min      2.40
_cell_volume                     561.69(7)
_computing_cell_refinement       'Bruker APEX3 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2014)'
_computing_data_reduction        'Bruker Apex3 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 1.000
_diffrn_measured_fraction_theta_max 0.944
_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  0.0198
_diffrn_reflns_av_unetI/netI     0.0092
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12460
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         33.965
_diffrn_reflns_theta_min         2.398
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    26.143
_exptl_absorpt_correction_T_max  0.2279
_exptl_absorpt_correction_T_min  0.0710
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'Sheldrick, G. M., sadabs (2014). Acta Cryst. C71, 3--8.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.631
_exptl_crystal_description       needle
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.093
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.0108
_refine_ls_R_factor_gt           0.0105
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0111P)²+1.2787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0265
_refine_ls_wR_factor_ref         0.0265
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1149
_reflns_number_total             1167
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am8b18368_si_002.cif
_cod_data_source_block           will7
_cod_database_code               4514600
_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   0.067
_shelx_estimated_absorpt_t_max   0.195
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.29603(2) 0.5000 0.44006(2) 0.01283(3) Uani 1 2 d S T P . .
F1 F 0.37252(11) 0.5000 0.9371(3) 0.0197(3) Uani 1 2 d S T P . .
F2 F 0.43889(8) 0.6856(3) 0.7067(2) 0.0256(3) Uani 1 1 d . . . . .
C1 C 0.39011(16) 0.5000 0.7101(5) 0.0157(5) Uani 1 2 d S T P . .
C2 C 0.21033(16) 0.5000 0.1607(5) 0.0165(5) Uani 1 2 d S T P . .
N1 N 0.16271(14) 0.5000 -0.0045(5) 0.0161(4) Uani 1 2 d S T P . .
C3 C 0.09978(17) 0.5000 -0.2030(5) 0.0197(5) Uani 1 2 d S T P . .
H3A H 0.0564 0.4050 -0.1647 0.030 Uiso 0.5 1 calc R U P A -1
H3B H 0.1188 0.4377 -0.3441 0.030 Uiso 0.5 1 calc R U P A -1
H3C H 0.0811 0.6573 -0.2357 0.030 Uiso 0.5 1 calc R U P A -1
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'
F F 0.0171 0.0103 '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
C2 Au1 C1 175.74(11) . .
F1 C1 F2 103.81(16) . .
F1 C1 F2 103.81(16) . 6_565
F2 C1 F2 104.2(2) . 6_565
F1 C1 Au1 116.03(18) . .
F2 C1 Au1 113.81(14) . .
F2 C1 Au1 113.81(14) 6_565 .
N1 C2 Au1 177.9(2) . .
C2 N1 C3 176.8(3) . .
N1 C3 H3A 109.5 . .
N1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
N1 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 C2 1.988(3) .
Au1 C1 2.047(3) .
F1 C1 1.367(3) .
F2 C1 1.371(2) .
C1 F2 1.371(2) 6_565
C2 N1 1.144(4) .
N1 C3 1.435(4) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3A F2 0.98 2.41 3.293(3) 149.9 3_444
C3 H3B F2 0.98 2.60 3.372(3) 136.2 4_545
C3 H3C F2 0.98 2.59 3.293(3) 129.1 8_464
