#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:23:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179841 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/37/7013778.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_7013778
loop_
_publ_author_name
'Lee, Ching K.'
'Hsu, Kuang-Mei'
'Tsai, Chun-Hsien'
'Lai, Chung K.'
'Lin, Ivan J. B.'
_publ_section_title
;
 Liquid crystals of silver complexes derived from simple
 1-alkylimidazoles.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1120
_journal_page_last               1126
_journal_paper_doi               10.1039/b314367h
_journal_year                    2004
_chemical_formula_moiety         '[Ag(C16-bim)2(NO3)]'
_chemical_formula_sum            'C46 H76 Ag N5 O3'
_chemical_formula_weight         854.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_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                 103.23(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   41.592(8)
_cell_length_b                   8.7170(17)
_cell_length_c                   13.483(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.53
_cell_measurement_theta_min      10.04
_cell_volume                     4758.6(18)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5006
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        8.71
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  0.290
_exptl_absorpt_correction_T_min  0.321
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+4.7000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1449
_reflns_number_gt                2541
_reflns_number_total             4191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b314367h.txt
_cod_data_source_block           '[Ag(C16-bim)2(NO3)]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4758.6(16)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7013778
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.5000 0.57489(8) 0.7500 0.0711(3) Uani 1 2 d S . .
N1 N 0.52658(9) 0.4736(5) 0.6428(3) 0.0550(10) Uani 1 1 d . . .
N2 N 0.54571(9) 0.2844(5) 0.5608(3) 0.0571(10) Uani 1 1 d . . .
N3 N 0.5000 0.9283(10) 0.7500 0.089(2) Uani 1 2 d S . .
O1 O 0.47601(18) 0.8527(9) 0.7305(6) 0.197(3) Uani 1 1 d . . .
O2 O 0.5000 1.0584(10) 0.7500 0.199(5) Uani 1 2 d S . .
C1 C 0.53082(12) 0.3265(6) 0.6366(3) 0.0596(12) Uani 1 1 d . . .
H1A H 0.5243 0.2563 0.6800 0.072 Uiso 1 1 calc R . .
C2 C 0.53901(10) 0.5364(5) 0.5650(3) 0.0504(12) Uani 1 1 d . . .
C3 C 0.54105(12) 0.6873(6) 0.5350(3) 0.0629(13) Uani 1 1 d . . .
H3A H 0.5332 0.7675 0.5685 0.075 Uiso 1 1 calc R . .
C4 C 0.55506(13) 0.7136(7) 0.4538(4) 0.0770(16) Uani 1 1 d . . .
H4A H 0.5565 0.8139 0.4318 0.092 Uiso 1 1 calc R . .
C5 C 0.56706(13) 0.5965(8) 0.4038(4) 0.0757(16) Uani 1 1 d . . .
H5A H 0.5765 0.6202 0.3495 0.091 Uiso 1 1 calc R . .
C6 C 0.56543(11) 0.4475(7) 0.4317(3) 0.0650(13) Uani 1 1 d . . .
H6A H 0.5733 0.3683 0.3974 0.078 Uiso 1 1 calc R . .
C7 C 0.55141(10) 0.4198(6) 0.5144(3) 0.0530(11) Uani 1 1 d . . .
C8 C 0.55646(14) 0.1305(6) 0.5420(4) 0.0748(15) Uani 1 1 d . . .
H8A H 0.5524 0.1135 0.4691 0.090 Uiso 1 1 calc R . .
H8B H 0.5435 0.0563 0.5698 0.090 Uiso 1 1 calc R . .
C9 C 0.59291(13) 0.1045(6) 0.5892(4) 0.0797(16) Uani 1 1 d . . .
H9A H 0.5993 0.0047 0.5682 0.096 Uiso 1 1 calc R . .
H9B H 0.6057 0.1813 0.5633 0.096 Uiso 1 1 calc R . .
C10 C 0.60113(13) 0.1120(7) 0.7043(4) 0.0869(18) Uani 1 1 d . . .
H10A H 0.5928 0.2080 0.7246 0.104 Uiso 1 1 calc R . .
H10B H 0.5895 0.0296 0.7296 0.104 Uiso 1 1 calc R . .
C11 C 0.63705(13) 0.1005(7) 0.7547(4) 0.0834(17) Uani 1 1 d . . .
H11A H 0.6488 0.1828 0.7299 0.100 Uiso 1 1 calc R . .
H11B H 0.6456 0.0041 0.7354 0.100 Uiso 1 1 calc R . .
C12 C 0.64386(13) 0.1093(8) 0.8694(4) 0.0875(18) Uani 1 1 d . . .
H12A H 0.6339 0.2025 0.8881 0.105 Uiso 1 1 calc R . .
H12B H 0.6331 0.0233 0.8940 0.105 Uiso 1 1 calc R . .
C13 C 0.67978(13) 0.1080(8) 0.9229(4) 0.0903(19) Uani 1 1 d . . .
H13A H 0.6905 0.1950 0.8994 0.108 Uiso 1 1 calc R . .
H13B H 0.6898 0.0157 0.9034 0.108 Uiso 1 1 calc R . .
C14 C 0.68642(13) 0.1141(8) 1.0379(4) 0.0901(19) Uani 1 1 d . . .
H14A H 0.6761 0.2058 1.0570 0.108 Uiso 1 1 calc R . .
H14B H 0.6757 0.0266 1.0611 0.108 Uiso 1 1 calc R . .
C15 C 0.72199(13) 0.1143(8) 1.0934(4) 0.0930(19) Uani 1 1 d . . .
H15A H 0.7325 0.0241 1.0727 0.112 Uiso 1 1 calc R . .
H15B H 0.7325 0.2034 1.0716 0.112 Uiso 1 1 calc R . .
C16 C 0.72861(13) 0.1159(8) 1.2064(4) 0.0924(19) Uani 1 1 d . . .
H16A H 0.7179 0.2058 1.2266 0.111 Uiso 1 1 calc R . .
H16B H 0.7180 0.0267 1.2277 0.111 Uiso 1 1 calc R . .
C17 C 0.76361(14) 0.1166(9) 1.2638(4) 0.098(2) Uani 1 1 d . . .
H17A H 0.7744 0.0279 1.2427 0.118 Uiso 1 1 calc R . .
H17B H 0.7741 0.2071 1.2439 0.118 Uiso 1 1 calc R . .
C18 C 0.76980(13) 0.1148(8) 1.3766(4) 0.096(2) Uani 1 1 d . . .
H18A H 0.7587 0.2030 1.3973 0.115 Uiso 1 1 calc R . .
H18B H 0.7593 0.0240 1.3962 0.115 Uiso 1 1 calc R . .
C19 C 0.80449(14) 0.1166(8) 1.4360(4) 0.094(2) Uani 1 1 d . . .
H19A H 0.8158 0.0296 1.4146 0.113 Uiso 1 1 calc R . .
H19B H 0.8149 0.2087 1.4179 0.113 Uiso 1 1 calc R . .
C20 C 0.81001(14) 0.1116(8) 1.5481(4) 0.098(2) Uani 1 1 d . . .
H20A H 0.7997 0.0189 1.5657 0.118 Uiso 1 1 calc R . .
H20B H 0.7983 0.1976 1.5689 0.118 Uiso 1 1 calc R . .
C21 C 0.84425(14) 0.1152(8) 1.6104(4) 0.098(2) Uani 1 1 d . . .
H21A H 0.8546 0.2085 1.5941 0.117 Uiso 1 1 calc R . .
H21B H 0.8562 0.0296 1.5899 0.117 Uiso 1 1 calc R . .
C22 C 0.84850(16) 0.1083(10) 1.7230(4) 0.125(3) Uani 1 1 d . . .
H22A H 0.8360 0.1922 1.7426 0.150 Uiso 1 1 calc R . .
H22B H 0.8384 0.0138 1.7388 0.150 Uiso 1 1 calc R . .
C23 C 0.88138(16) 0.1149(10) 1.7871(5) 0.139(3) Uani 1 1 d . . .
H23A H 0.8802 0.1070 1.8573 0.208 Uiso 1 1 calc R . .
H23B H 0.8915 0.2105 1.7764 0.208 Uiso 1 1 calc R . .
H23C H 0.8943 0.0315 1.7704 0.208 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'
O O 0.0106 0.0060 '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'
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
N1 Ag1 N1 132.6(2) 2_656 . ?
C1 N1 C2 105.1(4) . . ?
C1 N1 Ag1 122.4(3) . . ?
C2 N1 Ag1 132.2(3) . . ?
C1 N2 C7 105.3(4) . . ?
C1 N2 C8 126.1(4) . . ?
C7 N2 C8 128.2(4) . . ?
O2 N3 O1 124.1(5) . . ?
O2 N3 O1 124.1(5) . 2_656 ?
O1 N3 O1 111.7(11) . 2_656 ?
N1 C1 N2 114.0(5) . . ?
N1 C2 C3 131.0(4) . . ?
N1 C2 C7 109.2(4) . . ?
C3 C2 C7 119.8(4) . . ?
C4 C3 C2 117.2(5) . . ?
C3 C4 C5 122.3(5) . . ?
C6 C5 C4 121.8(5) . . ?
C5 C6 C7 116.4(5) . . ?
N2 C7 C2 106.4(4) . . ?
N2 C7 C6 131.1(5) . . ?
C2 C7 C6 122.5(5) . . ?
N2 C8 C9 112.4(4) . . ?
C10 C9 C8 113.1(4) . . ?
C11 C10 C9 115.5(5) . . ?
C10 C11 C12 113.3(4) . . ?
C13 C12 C11 115.1(5) . . ?
C12 C13 C14 114.8(5) . . ?
C15 C14 C13 116.1(5) . . ?
C16 C15 C14 116.3(5) . . ?
C17 C16 C15 117.7(5) . . ?
C18 C17 C16 117.0(5) . . ?
C19 C18 C17 118.3(5) . . ?
C20 C19 C18 117.2(5) . . ?
C19 C20 C21 119.0(5) . . ?
C20 C21 C22 116.9(5) . . ?
C23 C22 C21 119.0(6) . . ?
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 N1 2.196(4) 2_656 ?
Ag1 N1 2.196(4) . ?
N1 C1 1.299(6) . ?
N1 C2 1.384(5) . ?
N2 C1 1.362(6) . ?
N2 C7 1.380(6) . ?
N2 C8 1.455(6) . ?
N3 O2 1.134(9) . ?
N3 O1 1.174(7) . ?
N3 O1 1.174(7) 2_656 ?
C2 C3 1.385(7) . ?
C2 C7 1.388(6) . ?
C3 C4 1.372(7) . ?
C4 C5 1.378(7) . ?
C5 C6 1.358(7) . ?
C6 C7 1.393(6) . ?
C8 C9 1.521(7) . ?
C9 C10 1.512(7) . ?
C10 C11 1.496(7) . ?
C11 C12 1.510(7) . ?
C12 C13 1.503(7) . ?
C13 C14 1.512(7) . ?
C14 C15 1.497(7) . ?
C15 C16 1.485(7) . ?
C16 C17 1.484(7) . ?
C17 C18 1.483(7) . ?
C18 C19 1.481(7) . ?
C19 C20 1.476(7) . ?
C20 C21 1.479(7) . ?
C21 C22 1.489(8) . ?
C22 C23 1.442(8) . ?
