#------------------------------------------------------------------------------
#$Date: 2017-03-31 08:31:57 +0300 (Fri, 31 Mar 2017) $
#$Revision: 194638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/79/7227960.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_7227960
loop_
_publ_author_name
'Wang, Rong-Yan'
'Zhang, Xiao'
'Huo, Qi-Sheng'
'Yu, Jie-Hui'
'Xu, Ji-Qing'
_publ_section_title
;
 New discrete iodometallates with in situ generated triimidazole
 derivatives as countercations (Mn+ = Ag+, Pb2+, Bi3+)
;
_journal_issue                   31
_journal_name_full               'RSC Adv.'
_journal_page_first              19073
_journal_paper_doi               10.1039/C6RA27510A
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C36 H42 Ag8 I14 N12 O0'
_chemical_formula_weight         3282.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-11-28 deposited with the CCDC.
2017-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   14.090(2)
_cell_length_b                   14.090(2)
_cell_length_c                   31.201(6)
_cell_measurement_reflns_used    14992
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.535
_cell_measurement_theta_min      22.5
_cell_volume                     5364.4(15)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            17338
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.219
_exptl_absorpt_correction_T_max  0.405
_exptl_absorpt_correction_T_min  0.357
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.048
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             4380
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.731
_refine_diff_density_min         -1.722
_refine_diff_density_rms         0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         2739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0417
_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)+(0.0389P)²+42.9553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                2350
_reflns_number_total             2739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra27510a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7227960
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Ag1 Ag 0.36712(6) 0.47426(6) 0.13889(2) 0.0766(2) Uani 1 1 d .
Ag2 Ag 0.3333 0.6667 0.06509(5) 0.0824(3) Uani 1 3 d S
I1 I 0.38330(3) 0.50321(4) 0.048940(13) 0.04991(13) Uani 1 1 d .
I2 I 0.57049(5) 0.51749(5) 0.169398(15) 0.07033(17) Uani 1 1 d .
I3 I 0.3333 0.6667 0.1667 0.03737(19) Uani 1 6 d S
I4 I 0.0000 0.0000 0.0000 0.0660(3) Uani 1 6 d S
N1 N 0.2887(3) 0.0352(3) 0.06243(16) 0.0409(10) Uani 1 1 d .
N2 N 0.4413(3) 0.1847(3) 0.07277(14) 0.0328(8) Uani 1 1 d .
C1 C 0.3954(4) 0.0825(4) 0.05767(16) 0.0335(10) Uani 1 1 d .
H1A H 0.4328 0.0501 0.0457 0.040 Uiso 1 1 calc R
C2 C 0.2649(5) 0.1067(5) 0.0822(3) 0.068(2) Uani 1 1 d .
H2A H 0.1954 0.0931 0.0897 0.081 Uiso 1 1 calc R
C3 C 0.3590(5) 0.1998(5) 0.0889(3) 0.068(2) Uani 1 1 d .
H3A H 0.3673 0.2629 0.1019 0.081 Uiso 1 1 calc R
C4 C 0.5565(4) 0.2601(4) 0.07281(15) 0.0303(9) Uani 1 1 d .
C5 C 0.6290(4) 0.2215(4) 0.07260(15) 0.0311(9) Uani 1 1 d .
H5A H 0.6038 0.1466 0.0723 0.037 Uiso 1 1 calc R
C6 C 0.2119(5) -0.0777(5) 0.0485(2) 0.0587(17) Uani 1 1 d .
H6A H 0.2521 -0.1085 0.0354 0.088 Uiso 1 1 calc R
H6B H 0.1613 -0.0770 0.0281 0.088 Uiso 1 1 calc R
H6C H 0.1723 -0.1211 0.0728 0.088 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'
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'
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'
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
I2 Ag1 I2 117.89(3) 14_455 .
I2 Ag1 I1 112.97(3) 14_455 .
I2 Ag1 I1 107.93(3) . .
I2 Ag1 I3 108.03(2) 14_455 .
I2 Ag1 I3 107.72(2) . .
I1 Ag1 I3 100.82(2) . .
I2 Ag1 Ag1 133.16(4) 14_455 15
I2 Ag1 Ag1 51.51(2) . 15
I1 Ag1 Ag1 113.35(3) . 15
I3 Ag1 Ag1 56.254(6) . 15
I2 Ag1 Ag1 51.81(2) 14_455 14_455
I2 Ag1 Ag1 129.67(4) . 14_455
I1 Ag1 Ag1 121.42(3) . 14_455
I3 Ag1 Ag1 56.255(6) . 14_455
Ag1 Ag1 Ag1 96.91(3) 15 14_455
I1 Ag2 I1 116.770(18) 3_565 2_665
I1 Ag2 I1 116.770(18) 3_565 .
I1 Ag2 I1 116.770(18) 2_665 .
I1 Ag2 I3 100.48(3) 3_565 .
I1 Ag2 I3 100.48(3) 2_665 .
I1 Ag2 I3 100.48(3) . .
Ag2 I1 Ag1 84.48(3) . .
Ag1 I2 Ag1 76.69(3) 15 .
Ag1 I3 Ag1 180.0 15 3_565
Ag1 I3 Ag1 67.489(12) 15 2_665
Ag1 I3 Ag1 112.511(12) 3_565 2_665
Ag1 I3 Ag1 67.491(12) 15 .
Ag1 I3 Ag1 112.511(12) 3_565 .
Ag1 I3 Ag1 112.511(12) 2_665 .
Ag1 I3 Ag1 112.511(12) 15 14_455
Ag1 I3 Ag1 67.489(12) 3_565 14_455
Ag1 I3 Ag1 180.0 2_665 14_455
Ag1 I3 Ag1 67.491(12) . 14_455
Ag1 I3 Ag1 112.509(12) 15 13_565
Ag1 I3 Ag1 67.489(12) 3_565 13_565
Ag1 I3 Ag1 67.490(12) 2_665 13_565
Ag1 I3 Ag1 180.0 . 13_565
Ag1 I3 Ag1 112.508(12) 14_455 13_565
Ag1 I3 Ag2 106.229(14) 15 .
Ag1 I3 Ag2 73.772(14) 3_565 .
Ag1 I3 Ag2 73.772(14) 2_665 .
Ag1 I3 Ag2 73.772(14) . .
Ag1 I3 Ag2 106.229(14) 14_455 .
Ag1 I3 Ag2 106.229(14) 13_565 .
Ag1 I3 Ag2 73.771(14) 15 13_565
Ag1 I3 Ag2 106.227(14) 3_565 13_565
Ag1 I3 Ag2 106.228(14) 2_665 13_565
Ag1 I3 Ag2 106.229(14) . 13_565
Ag1 I3 Ag2 73.771(14) 14_455 13_565
Ag1 I3 Ag2 73.770(14) 13_565 13_565
Ag2 I3 Ag2 180.0 . 13_565
C1 N1 C2 108.7(4) . .
C1 N1 C6 123.4(5) . .
C2 N1 C6 127.9(5) . .
C1 N2 C3 107.8(4) . .
C1 N2 C4 124.1(4) . .
C3 N2 C4 128.1(4) . .
N1 C1 N2 108.8(4) . .
N1 C1 H1A 125.6 . .
N2 C1 H1A 125.6 . .
C3 C2 N1 107.9(5) . .
C3 C2 H2A 126.0 . .
N1 C2 H2A 126.0 . .
C2 C3 N2 106.9(5) . .
C2 C3 H3A 126.6 . .
N2 C3 H3A 126.6 . .
C5 C4 C5 121.5(5) . 3_665
C5 C4 N2 119.8(4) . .
C5 C4 N2 118.7(4) 3_665 .
C4 C5 C4 118.5(5) . 2_655
C4 C5 H5A 120.7 . .
C4 C5 H5A 120.7 2_655 .
N1 C6 H6A 109.5 . .
N1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
N1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 I2 2.7711(9) 14_455
Ag1 I2 2.7827(9) .
Ag1 I1 2.8288(10) .
Ag1 I3 3.1012(8) .
Ag1 Ag1 3.4455(10) 15
Ag1 Ag1 3.4455(10) 14_455
Ag2 I1 2.7704(6) 3_565
Ag2 I1 2.7704(6) 2_665
Ag2 I1 2.7704(6) .
Ag2 I3 3.1694(15) .
I2 Ag1 2.7711(9) 15
I3 Ag1 3.1012(8) 15
I3 Ag1 3.1012(8) 3_565
I3 Ag1 3.1012(8) 2_665
I3 Ag1 3.1012(8) 14_455
I3 Ag1 3.1013(8) 13_565
I3 Ag2 3.1695(15) 13_565
N1 C1 1.312(6) .
N1 C2 1.358(8) .
N1 C6 1.473(7) .
N2 C1 1.335(6) .
N2 C3 1.375(7) .
N2 C4 1.428(6) .
C1 H1A 0.9300 .
C2 C3 1.336(9) .
C2 H2A 0.9300 .
C3 H3A 0.9300 .
C4 C5 1.378(6) .
C4 C5 1.380(6) 3_665
C5 C4 1.380(6) 2_655
C5 H5A 0.9300 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
