#------------------------------------------------------------------------------
#$Date: 2019-11-28 12:41:53 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/23/7702345.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_7702345
loop_
_publ_author_name
'Mathieson, Trevor J.'
'Langdon, Alan G.'
'Milestone, Neil B.'
'Nicholson, Brian K.'
_publ_section_title
;
 Preparation and structural characterisation of isocyanide gold(I)
 nitrates, [Au(NO3)(CNR)] (R = Et, But or C6H3Me2-2,6); new
 auriophilic motifs †
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              201
_journal_paper_doi               10.1039/a806399k
_journal_year                    1999
_chemical_formula_moiety         'C9 H9 Au Cl N'
_chemical_formula_sum            'C9 H9 Au Cl N'
_chemical_formula_weight         363.59
_chemical_name_common            'xyxlylisonitrile gold chloride  '
_chemical_name_systematic
;
 Chloro(2,6-dimethylphenylisonitrile)gold(I)
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.8460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.6513(3)
_cell_length_b                   17.3099(4)
_cell_length_c                   11.0902(2)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      '28 degrees'
_cell_measurement_theta_min      '2 degrees'
_cell_volume                     2025.59(8)
_computing_cell_refinement       saint
_computing_data_collection       smart
_computing_data_reduction        saint
_computing_molecular_graphics    PLUTO
_computing_publication_material  SHELX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_detector_area_resol_mean '0.75 A'
_diffrn_measured_fraction_theta_full 0.881
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'omega scans'
_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  0.040
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11807
_diffrn_reflns_theta_full        28.15
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0%
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    14.734
_exptl_absorpt_correction_T_max  0.367
_exptl_absorpt_correction_T_min  0.174
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.368
_refine_diff_density_min         -1.484
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.352
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0375P)²+6.0793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                3407
_reflns_number_total             4511
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            806399k.txt
_cod_data_source_block           tjm7
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+6.0793P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+6.0793P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7702345
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_calc_flag
_atom_site_refinement_flags
Au1 Au 0.86140(3) 0.027085(19) 0.57112(3) 0.04690(11) Uani 1 d .
Au2 Au 1.01337(3) 0.06559(2) 0.84994(3) 0.05934(13) Uani 1 d .
Cl1 Cl 0.8616(2) -0.10275(13) 0.5597(2) 0.0661(6) Uani 1 d .
Cl2 Cl 0.8598(2) 0.13720(16) 0.9180(2) 0.0734(7) Uani 1 d .
N1 N 0.8453(6) 0.2047(5) 0.5768(6) 0.0475(16) Uani 1 d .
C1 C 0.8531(7) 0.1385(6) 0.5754(6) 0.049(2) Uani 1 d .
C11 C 0.8295(7) 0.2838(5) 0.5768(7) 0.0451(18) Uani 1 d .
C12 C 0.7216(8) 0.3127(5) 0.6199(7) 0.050(2) Uani 1 d .
C13 C 0.7069(9) 0.3932(6) 0.6202(8) 0.062(2) Uani 1 d .
H13 H 0.6354 0.4158 0.6471 0.075 Uiso 1 calc R
C14 C 0.8036(12) 0.4407(6) 0.5785(10) 0.075(3) Uani 1 d .
H14 H 0.7957 0.4948 0.5798 0.091 Uiso 1 calc R
C15 C 0.9046(11) 0.4086(6) 0.5377(8) 0.064(2) Uani 1 d .
H15 H 0.9652 0.4409 0.5094 0.077 Uiso 1 calc R
C16 C 0.9219(8) 0.3305(5) 0.5362(7) 0.051(2) Uani 1 d .
C17 C 0.6283(9) 0.2610(6) 0.6661(9) 0.070(3) Uani 1 d .
H17A H 0.5955 0.2248 0.6028 0.105 Uiso 1 calc R
H17B H 0.5591 0.2915 0.6894 0.105 Uiso 1 calc R
H17C H 0.6691 0.2328 0.7363 0.105 Uiso 1 calc R
C18 C 1.0380(8) 0.2953(6) 0.4923(9) 0.067(3) Uani 1 d .
H18A H 1.0975 0.3359 0.4795 0.101 Uiso 1 calc R
H18B H 1.0129 0.2681 0.4164 0.101 Uiso 1 calc R
H18C H 1.0778 0.2594 0.5530 0.101 Uiso 1 calc R
N2 N 1.2266(7) -0.0272(5) 0.7583(6) 0.060(2) Uani 1 d .
C2 C 1.1483(9) 0.0059(7) 0.7929(9) 0.065(3) Uani 1 d .
C21 C 1.3254(8) -0.0684(6) 0.7160(7) 0.058(2) Uani 1 d .
C22 C 1.3142(8) -0.1489(7) 0.7104(7) 0.060(3) Uani 1 d .
C23 C 1.4120(9) -0.1901(7) 0.6677(8) 0.071(3) Uani 1 d .
H23 H 1.4084 -0.2443 0.6629 0.085 Uiso 1 calc R
C24 C 1.5154(9) -0.1503(9) 0.6321(8) 0.075(3) Uani 1 d .
H24 H 1.5805 -0.1781 0.6024 0.090 Uiso 1 calc R
C25 C 1.5226(9) -0.0739(9) 0.6398(8) 0.078(4) Uani 1 d .
H25 H 1.5945 -0.0496 0.6165 0.094 Uiso 1 calc R
C26 C 1.4293(9) -0.0272(7) 0.6808(8) 0.067(3) Uani 1 d .
C27 C 1.1997(9) -0.1892(7) 0.7459(9) 0.074(3) Uani 1 d .
H27A H 1.1241 -0.1699 0.6965 0.111 Uiso 1 calc R
H27B H 1.1941 -0.1792 0.8311 0.111 Uiso 1 calc R
H27C H 1.2071 -0.2443 0.7332 0.111 Uiso 1 calc R
C28 C 1.4345(11) 0.0583(7) 0.6901(10) 0.087(4) Uani 1 d .
H28A H 1.3788 0.0808 0.6226 0.131 Uiso 1 calc R
H28B H 1.5206 0.0757 0.6874 0.131 Uiso 1 calc R
H28C H 1.4073 0.0744 0.7662 0.131 Uiso 1 calc R
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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
C1 Au1 Cl1 177.1(2)
C1 Au1 Au2 78.3(2)
Cl1 Au1 Au2 104.25(7)
C2 Au2 Cl2 178.6(3)
C2 Au2 Au1 83.1(3)
Cl2 Au2 Au1 97.84(7)
C1 N1 C11 177.2(8)
N1 C1 Au1 178.4(7)
N1 C11 C16 119.0(7)
N1 C11 C12 117.5(7)
C16 C11 C12 123.6(8)
C11 C12 C13 117.0(8)
C11 C12 C17 121.7(8)
C13 C12 C17 121.3(9)
C12 C13 C14 118.7(9)
C15 C14 C13 120.8(9)
C14 C15 C16 122.0(10)
C15 C16 C11 117.9(8)
C15 C16 C18 121.3(9)
C11 C16 C18 120.8(8)
C2 N2 C21 179.4(8)
N2 C2 Au2 178.5(10)
C22 C21 N2 117.2(8)
C22 C21 C26 123.7(9)
N2 C21 C26 119.1(10)
C23 C22 C21 117.4(9)
C23 C22 C27 121.4(10)
C21 C22 C27 121.1(9)
C22 C23 C24 119.7(11)
C25 C24 C23 120.9(10)
C24 C25 C26 123.9(10)
C25 C26 C21 114.4(11)
C25 C26 C28 125.1(10)
C21 C26 C28 120.4(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Au1 C1 1.931(10)
Au1 Cl1 2.251(2)
Au1 Au2 3.3554(5)
Au2 C2 1.945(11)
Au2 Cl2 2.263(2)
N1 C1 1.149(11)
N1 C11 1.380(11)
C11 C16 1.395(11)
C11 C12 1.396(11)
C12 C13 1.403(13)
C12 C17 1.480(12)
C13 C14 1.442(15)
C14 C15 1.343(16)
C15 C16 1.365(13)
C16 C18 1.517(12)
N2 C2 1.121(12)
N2 C21 1.404(12)
C21 C22 1.400(14)
C21 C26 1.416(13)
C22 C23 1.397(12)
C22 C27 1.503(13)
C23 C24 1.401(15)
C24 C25 1.327(16)
C25 C26 1.405(16)
C26 C28 1.484(15)
