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#$Date: 2021-12-16 13:43:25 +0200 (Thu, 16 Dec 2021) $
#$Revision: 271475 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/33/4313322.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_4313322
loop_
_publ_author_name
'Taramatee Ramnial'
'Colin D. Abernethy'
'Mark D. Spicer'
'Iain D. McKenzie'
'Ian D. Gay'
'Jason A. C. Clyburne'
_publ_section_title
;
 A Monomeric Imidazol-2-ylidene-Silver(I) Chloride Complex: Synthesis,
 Structure, and Solid State 109Ag and 13C CP/MAS NMR Characterization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1391
_journal_page_last               1393
_journal_paper_doi               10.1021/ic0262381
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C21 H24 Ag Cl N2'
_chemical_formula_weight         447.74
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F -2d 2'
_symmetry_space_group_name_H-M   'F 2 d d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   9.841(5)
_cell_length_b                   14.769(5)
_cell_length_c                   28.546(5)
_cell_measurement_temperature    173(2)
_cell_volume                     4149(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            2314
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    1.106
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2314
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0267
_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)+(0.0402P)²+11.3607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                2114
_reflns_number_total             2314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0262381si20030120_104641.cif
_cod_data_source_block           agcarbene
_cod_depositor_comments
;

2021-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C42 H48 Ag2 Cl2 I0 N4'
_cod_original_formula_weight         895.48
_cod_original_formula_units_Z            4
_cod_database_code               4313322
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, -z'
'x+1/4, -y+1/4, z+1/4'
'x+1/4, y+1/4, -z+1/4'
'x, y+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'x+1/4, -y+3/4, z+3/4'
'x+1/4, y+3/4, -z+3/4'
'x+1/2, y, z+1/2'
'x+1/2, -y, -z+1/2'
'x+3/4, -y+1/4, z+3/4'
'x+3/4, y+1/4, -z+3/4'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, -z'
'x+3/4, -y+3/4, z+1/4'
'x+3/4, y+3/4, -z+1/4'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.83446(4) 0.0000 0.5000 0.02611(10) Uani 1 2 d S . .
Cl1 Cl 0.59928(16) 0.0000 0.5000 0.0348(4) Uani 1 2 d S . .
N1 N 1.1279(2) -0.05750(16) 0.47704(9) 0.0197(5) Uani 1 1 d . . .
C5 C 1.0770(3) -0.13177(18) 0.44962(10) 0.0200(5) Uani 1 1 d . . .
C6 C 1.0446(3) -0.1170(2) 0.40268(11) 0.0229(6) Uani 1 1 d . . .
C7 C 1.0560(3) -0.2150(2) 0.47172(11) 0.0251(6) Uani 1 1 d . . .
C8 C 0.9968(4) -0.2839(2) 0.44499(12) 0.0291(7) Uani 1 1 d . . .
H8 H 0.9825 -0.3415 0.4590 0.035 Uiso 1 1 calc R . .
C9 C 1.0736(4) -0.0274(2) 0.37925(12) 0.0334(7) Uani 1 1 d . . .
H9A H 1.1708 -0.0138 0.3816 0.050 Uiso 1 1 calc R . .
H9B H 1.0213 0.0205 0.3948 0.050 Uiso 1 1 calc R . .
H9C H 1.0474 -0.0307 0.3462 0.050 Uiso 1 1 calc R . .
C10 C 1.0944(7) -0.2305(2) 0.52249(12) 0.0422(10) Uani 1 1 d . . .
H10A H 1.0322 -0.1967 0.5428 0.063 Uiso 1 1 calc R . .
H10B H 1.1876 -0.2096 0.5278 0.063 Uiso 1 1 calc R . .
H10C H 1.0881 -0.2953 0.5297 0.063 Uiso 1 1 calc R . .
C13 C 0.9586(4) -0.2710(2) 0.39913(13) 0.0302(7) Uani 1 1 d . . .
C20 C 0.9836(4) -0.1870(2) 0.37799(12) 0.0278(7) Uani 1 1 d . . .
H20 H 0.9583 -0.1779 0.3462 0.033 Uiso 1 1 calc R . .
C21 C 0.8880(5) -0.3463(3) 0.37228(16) 0.0473(10) Uani 1 1 d . . .
H21A H 0.9438 -0.3638 0.3453 0.071 Uiso 1 1 calc R . .
H21B H 0.7992 -0.3249 0.3613 0.071 Uiso 1 1 calc R . .
H21C H 0.8754 -0.3987 0.3929 0.071 Uiso 1 1 calc R . .
C30 C 1.2631(3) -0.0367(2) 0.48536(12) 0.0248(6) Uani 1 1 d . . .
C1 C 1.0434(7) 0.0000 0.5000 0.0176(14) Uiso 1 2 d S . .
H1 H 1.329(4) -0.068(2) 0.4725(12) 0.029(9) Uiso 1 1 d . . .
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'
Ag Ag -0.8971 1.1015 '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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 Cl1 180.000(1) . . ?
C1 N1 C30 111.5(3) . . ?
C1 N1 C5 121.8(3) . . ?
C30 N1 C5 126.6(3) . . ?
C6 C5 C7 122.5(3) . . ?
C6 C5 N1 118.9(2) . . ?
C7 C5 N1 118.5(3) . . ?
C20 C6 C5 118.1(3) . . ?
C20 C6 C9 120.6(3) . . ?
C5 C6 C9 121.3(3) . . ?
C5 C7 C8 117.1(3) . . ?
C5 C7 C10 121.9(3) . . ?
C8 C7 C10 121.0(3) . . ?
C13 C8 C7 122.1(3) . . ?
C8 C13 C20 119.0(3) . . ?
C8 C13 C21 120.3(3) . . ?
C20 C13 C21 120.7(3) . . ?
C6 C20 C13 121.1(3) . . ?
C30 C30 N1 106.26(18) 2_556 . ?
N1 C1 N1 104.4(5) 2_556 . ?
N1 C1 Ag1 127.8(3) 2_556 . ?
N1 C1 Ag1 127.8(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C1 2.056(7) . ?
Ag1 Cl1 2.314(2) . ?
N1 C1 1.357(5) . ?
N1 C30 1.386(4) . ?
N1 C5 1.438(4) . ?
C5 C6 1.394(4) . ?
C5 C7 1.397(4) . ?
C6 C20 1.388(4) . ?
C6 C9 1.511(4) . ?
C7 C8 1.399(5) . ?
C7 C10 1.515(5) . ?
C8 C13 1.375(5) . ?
C13 C20 1.400(5) . ?
C13 C21 1.519(5) . ?
C30 C30 1.369(7) 2_556 ?
C1 N1 1.357(5) 2_556 ?
