#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:00:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179435 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/32/4333236.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_4333236
loop_
_publ_author_name
'Wang, Chao-Yu'
'Fu, Ching-Feng'
'Liu, Yi-Hong'
'Peng, Shei-Ming'
'Liu, Shiuh-Tzung'
_publ_section_title
;
 Synthesis of iridium pyridinyl N-heterocyclic carbene complexes and their
 catalytic activities on reduction of nitroarenes.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5779
_journal_page_last               5786
_journal_paper_doi               10.1021/ic070330l
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C19 H21 Ag I N3'
_chemical_formula_weight         526.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.2280(11)
_cell_angle_beta                 91.6130(13)
_cell_angle_gamma                107.0510(11)
_cell_formula_units_Z            2
_cell_length_a                   7.06980(10)
_cell_length_b                   8.3572(2)
_cell_length_c                   17.2918(4)
_cell_measurement_reflns_used    32159
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     975.90(4)
_computing_cell_refinement       'HKL Denzo & Scalepack (Otwinowski & Minor)'
_computing_data_collection       'COLLECT (Nonius BV)'
_computing_data_reduction        'HKL Denzo & Scalepack (Otwinowski & Minor)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_method       CCD
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7316
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    2.619
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995) 
;
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.690
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.243
_refine_ls_extinction_coef       0.047(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                3553
_reflns_number_total             4402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070330lsup1.cif
_cod_data_source_block           ic10655
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

 Adding full bibliography for 4333236--4333238.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4333236
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
I1 I 0.39095(3) 0.22089(3) 0.495174(16) 0.06335(16) Uani 1 1 d .
Ag1 Ag 0.28410(5) 0.50723(4) 0.456518(18) 0.06590(16) Uani 1 1 d .
N1 N -0.1229(4) 0.3780(4) 0.36295(18) 0.0556(7) Uani 1 1 d .
N2 N -0.0237(4) 0.6440(3) 0.36306(17) 0.0526(6) Uani 1 1 d .
N3 N 0.0851(4) 0.9684(3) 0.26200(16) 0.0506(6) Uani 1 1 d .
C1 C 0.0230(5) 0.5099(4) 0.3904(2) 0.0511(7) Uani 1 1 d .
C2 C -0.2591(6) 0.4254(6) 0.3189(3) 0.0681(10) Uani 1 1 d .
H2A H -0.3717 0.3554 0.2934 0.082 Uiso 1 1 calc R
C3 C -0.1985(6) 0.5925(6) 0.3195(3) 0.0679(10) Uani 1 1 d .
H3A H -0.2623 0.6615 0.2951 0.082 Uiso 1 1 calc R
C4 C 0.0927(6) 0.8178(4) 0.3795(2) 0.0574(9) Uani 1 1 d .
H4A H 0.1928 0.8214 0.4196 0.069 Uiso 1 1 calc R
H4B H 0.0069 0.8804 0.3986 0.069 Uiso 1 1 calc R
C5 C 0.1918(5) 0.8985(4) 0.30765(19) 0.0519(7) Uani 1 1 d .
C6 C 0.3839(6) 0.8998(5) 0.2934(2) 0.0620(9) Uani 1 1 d .
H6A H 0.4532 0.8501 0.3271 0.074 Uiso 1 1 calc R
C7 C 0.4704(6) 0.9769(6) 0.2278(2) 0.0700(10) Uani 1 1 d .
H7A H 0.5991 0.9798 0.2163 0.084 Uiso 1 1 calc R
C8 C 0.3606(5) 1.0499(5) 0.1796(2) 0.0624(9) Uani 1 1 d .
H8A H 0.4147 1.1019 0.1349 0.075 Uiso 1 1 calc R
C9 C 0.1703(5) 1.0442(4) 0.1986(2) 0.0515(7) Uani 1 1 d .
C10 C 0.0470(5) 1.1238(4) 0.1495(2) 0.0522(8) Uani 1 1 d .
C11 C 0.0745(6) 1.2953(5) 0.1555(2) 0.0614(9) Uani 1 1 d .
C12 C -0.0477(7) 1.3626(5) 0.1110(3) 0.0722(11) Uani 1 1 d .
H12A H -0.0300 1.4772 0.1153 0.087 Uiso 1 1 calc R
C13 C -0.1941(6) 1.2673(6) 0.0607(3) 0.0673(10) Uani 1 1 d .
C14 C -0.2185(6) 1.0975(6) 0.0555(3) 0.0660(10) Uani 1 1 d .
H14A H -0.3161 1.0311 0.0217 0.079 Uiso 1 1 calc R
C15 C -0.1015(5) 1.0223(5) 0.0992(2) 0.0582(8) Uani 1 1 d .
C16 C 0.2332(8) 1.4082(6) 0.2091(3) 0.0818(12) Uani 1 1 d .
H16A H 0.2294 1.5216 0.2053 0.123 Uiso 1 1 calc R
H16B H 0.3607 1.4012 0.1945 0.123 Uiso 1 1 calc R
H16C H 0.2102 1.3732 0.2614 0.123 Uiso 1 1 calc R
C17 C -0.3243(8) 1.3447(7) 0.0138(4) 0.0968(17) Uani 1 1 d .
H17A H -0.2863 1.4632 0.0248 0.145 Uiso 1 1 calc R
H17B H -0.4598 1.2960 0.0269 0.145 Uiso 1 1 calc R
H17C H -0.3101 1.3245 -0.0403 0.145 Uiso 1 1 calc R
C18 C -0.1376(7) 0.8353(5) 0.0922(3) 0.0718(10) Uani 1 1 d .
H18A H -0.2444 0.7880 0.0552 0.108 Uiso 1 1 calc R
H18B H -0.1715 0.7868 0.1416 0.108 Uiso 1 1 calc R
H18C H -0.0199 0.8121 0.0752 0.108 Uiso 1 1 calc R
C19 C -0.1361(7) 0.2031(5) 0.3783(3) 0.0713(11) Uani 1 1 d .
H19A H -0.0248 0.1994 0.4105 0.107 Uiso 1 1 calc R
H19B H -0.1360 0.1434 0.3303 0.107 Uiso 1 1 calc R
H19C H -0.2564 0.1521 0.4042 0.107 Uiso 1 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'
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'
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_3
Ag1 I1 Ag1 74.626(12) 2_666
C1 Ag1 I1 125.68(9) .
C1 Ag1 I1 128.49(9) 2_666
I1 Ag1 I1 105.375(11) 2_666
C1 N1 C2 111.8(3) .
C1 N1 C19 124.4(3) .
C2 N1 C19 123.8(3) .
C1 N2 C3 110.0(3) .
C1 N2 C4 124.4(3) .
C3 N2 C4 125.6(3) .
C5 N3 C9 117.6(3) .
N1 C1 N2 104.7(3) .
N1 C1 Ag1 127.4(2) .
N2 C1 Ag1 127.7(2) .
C3 C2 N1 106.2(4) .
C2 C3 N2 107.3(4) .
N2 C4 C5 111.1(3) .
N3 C5 C6 123.8(3) .
N3 C5 C4 116.2(3) .
C6 C5 C4 120.1(3) .
C7 C6 C5 118.4(4) .
C6 C7 C8 118.5(4) .
C9 C8 C7 119.3(3) .
N3 C9 C8 122.4(3) .
N3 C9 C10 116.1(3) .
C8 C9 C10 121.5(3) .
C11 C10 C15 120.3(3) .
C11 C10 C9 120.4(3) .
C15 C10 C9 119.3(3) .
C12 C11 C10 118.5(4) .
C12 C11 C16 120.0(4) .
C10 C11 C16 121.6(4) .
C13 C12 C11 123.0(4) .
C12 C13 C14 117.6(4) .
C12 C13 C17 121.4(4) .
C14 C13 C17 121.0(5) .
C13 C14 C15 122.1(4) .
C14 C15 C10 118.6(4) .
C14 C15 C18 119.7(4) .
C10 C15 C18 121.7(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Ag1 2.8007(4) .
I1 Ag1 2.8085(4) 2_666
Ag1 C1 2.150(3) .
Ag1 I1 2.8085(4) 2_666
N1 C1 1.337(4) .
N1 C2 1.364(5) .
N1 C19 1.467(5) .
N2 C1 1.348(4) .
N2 C3 1.379(5) .
N2 C4 1.462(5) .
N3 C5 1.334(4) .
N3 C9 1.345(4) .
C2 C3 1.335(6) .
C4 C5 1.516(5) .
C5 C6 1.384(5) .
C6 C7 1.383(5) .
C7 C8 1.391(6) .
C8 C9 1.382(5) .
C9 C10 1.499(5) .
C10 C11 1.391(5) .
C10 C15 1.404(6) .
C11 C12 1.385(6) .
C11 C16 1.513(6) .
C12 C13 1.377(7) .
C13 C14 1.379(6) .
C13 C17 1.502(6) .
C14 C15 1.393(6) .
C15 C18 1.510(6) .
