#------------------------------------------------------------------------------
#$Date: 2019-11-23 14:57:29 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233734 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/92/4349224.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_4349224
loop_
_publ_author_name
'Zhang, Ren-Chun'
'Wang, Jun-Jie'
'Yuan, Bai-Qing'
'Zhang, Jing-Chao'
'Zhou, Ling'
'Wang, Hai-Bin'
'Zhang, Dao-Jun'
'An, Yong-Lin'
_publ_section_title
;
 Syntheses and Characterization of Chiral Zeolitic Silver Halides Based on
 3-Rings.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11593
_journal_page_last               11599
_journal_paper_doi               10.1021/acs.inorgchem.6b02121
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C12 H25 Ag4 I6 N4'
_chemical_formula_weight         1418.24
_chemical_name_common            AXZ-3(I)
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'R 3 2 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   13.0556(2)
_cell_length_b                   13.0556(2)
_cell_length_c                   14.1761(4)
_cell_measurement_reflns_used    7624
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.30
_cell_volume                     2092.58(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0974
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5735
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    9.412
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1893
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.0637
_refine_diff_density_min         -0.9433
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(15)
_refine_ls_extinction_coef       0.0024(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1163
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0572
_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)+(0.0692P)²+155.1763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                1153
_reflns_number_total             1163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02121_si_006.cif
_cod_data_source_block           3(L)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'None' was changed
to 'none' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2092.57(7)
_cod_original_sg_symbol_H-M      R32
_cod_database_code               4349224
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -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'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+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'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+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
I1 I -0.3333 -0.45357(12) -0.6667 0.0406(5) Uani 1 2 d S
I2 I 0.01613(10) -0.3333 -0.8333 0.0365(4) Uani 1 2 d S
Ag1 Ag -0.10770(17) -0.44103(17) -0.6667 0.0456(5) Uani 1 2 d S
Ag2 Ag -0.3333 -0.6667 -0.6096(3) 0.0401(8) Uani 0.50 3 d SP
N2 N -0.3333 -0.6667 -0.2651(11) 0.028(4) Uani 1 3 d S
H1 H -0.3333 -0.6667 -0.2036 0.034 Uiso 0.50 3 d SPR
N1 N -0.3333 -0.6667 -0.4402(18) 0.047(6) Uani 1 3 d S
C2 C -0.3320(15) -0.5595(15) -0.2999(10) 0.041(4) Uani 1 1 d D
H2A H -0.2602 -0.4899 -0.2790 0.049 Uiso 1 1 calc R
H2B H -0.3989 -0.5560 -0.2739 0.049 Uiso 1 1 calc R
C1 C -0.3381(18) -0.560(2) -0.4077(9) 0.048(4) Uani 1 1 d D
H1A H -0.4111 -0.5644 -0.4283 0.058 Uiso 1 1 calc R
H1B H -0.2720 -0.4886 -0.4332 0.058 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.0281(7) 0.0371(6) 0.0535(11) -0.0009(3) -0.0017(6) 0.0140(3)
I2 0.0378(6) 0.0459(8) 0.0287(6) 0.0123(5) 0.0062(3) 0.0229(4)
Ag1 0.0453(8) 0.0453(8) 0.0419(10) -0.0015(4) 0.0015(4) 0.0196(9)
Ag2 0.0452(12) 0.0452(12) 0.0300(17) 0.000 0.000 0.0226(6)
N2 0.037(6) 0.037(6) 0.010(7) 0.000 0.000 0.019(3)
N1 0.050(8) 0.050(8) 0.042(12) 0.000 0.000 0.025(4)
C2 0.037(8) 0.037(8) 0.047(9) 0.024(7) 0.007(7) 0.018(7)
C1 0.056(11) 0.066(12) 0.028(7) 0.005(8) 0.009(7) 0.035(10)
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_1
_geom_angle_site_symmetry_3
Ag1 I1 Ag1 125.67(10) . 2_445
Ag1 I1 Ag2 64.00(5) . 16_543
Ag1 I1 Ag2 64.00(5) 2_445 16_543
Ag1 I1 Ag2 64.00(5) . .
Ag1 I1 Ag2 64.00(5) 2_445 .
Ag2 I1 Ag2 32.44(15) 16_543 .
Ag1 I2 Ag1 142.06(6) . 15_544
I2 Ag1 I2 114.94(8) . 8_445
I2 Ag1 I1 110.25(3) . .
I2 Ag1 I1 103.71(2) 8_445 .
I2 Ag1 I1 103.71(2) . 3_545
I2 Ag1 I1 110.25(3) 8_445 3_545
I1 Ag1 I1 114.33(10) . 3_545
I2 Ag1 Ag2 107.21(8) . 16_543
I2 Ag1 Ag2 137.83(9) 8_445 16_543
I1 Ag1 Ag2 58.48(5) . 16_543
I1 Ag1 Ag2 58.48(5) 3_545 16_543
I2 Ag1 Ag2 137.83(9) . .
I2 Ag1 Ag2 107.21(8) 8_445 .
I1 Ag1 Ag2 58.48(5) . .
I1 Ag1 Ag2 58.48(5) 3_545 .
Ag2 Ag1 Ag2 30.72(15) 16_543 .
Ag2 Ag2 I1 73.78(8) 16_543 3_545
N1 Ag2 I1 106.22(8) . 3_545
Ag2 Ag2 I1 73.78(8) 16_543 2_445
N1 Ag2 I1 106.22(8) . 2_445
I1 Ag2 I1 112.52(7) 3_545 2_445
Ag2 Ag2 I1 73.78(8) 16_543 .
N1 Ag2 I1 106.22(8) . .
I1 Ag2 I1 112.52(7) 3_545 .
I1 Ag2 I1 112.52(7) 2_445 .
Ag2 Ag2 Ag1 74.64(7) 16_543 3_545
I1 Ag2 Ag1 57.52(2) 3_545 3_545
I1 Ag2 Ag1 57.52(2) 2_445 3_545
I1 Ag2 Ag1 148.42(15) . 3_545
Ag2 Ag2 Ag1 74.64(7) 16_543 .
I1 Ag2 Ag1 57.52(2) 3_545 .
I1 Ag2 Ag1 148.42(15) 2_445 .
I1 Ag2 Ag1 57.52(2) . .
Ag1 Ag2 Ag1 113.25(6) 3_545 .
Ag2 Ag2 Ag1 74.64(7) 16_543 2_445
I1 Ag2 Ag1 148.42(15) 3_545 2_445
I1 Ag2 Ag1 57.52(2) 2_445 2_445
I1 Ag2 Ag1 57.52(2) . 2_445
Ag1 Ag2 Ag1 113.25(6) 3_545 2_445
Ag1 Ag2 Ag1 113.25(6) . 2_445
C2 N2 C2 109.4(9) 3_545 2_445
C2 N2 C2 109.4(9) 3_545 .
C2 N2 C2 109.4(9) 2_445 .
C1 N1 C1 110.9(10) 3_545 2_445
C1 N1 C1 110.9(10) 3_545 .
C1 N1 C1 110.9(10) 2_445 .
C1 N1 Ag2 108.0(11) 3_545 .
C1 N1 Ag2 108.0(11) 2_445 .
C1 N1 Ag2 108.0(11) . .
N2 C2 C1 110.7(15) . .
N1 C1 C2 106.6(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Ag1 2.8674(13) .
I1 Ag1 2.8674(13) 2_445
I1 Ag2 2.8975(19) 16_543
I1 Ag2 2.8974(19) .
I2 Ag1 2.8106(13) .
I2 Ag1 2.8107(13) 15_544
Ag1 I2 2.8107(13) 8_445
Ag1 I1 2.8674(13) 3_545
Ag1 Ag2 3.055(2) 16_543
Ag1 Ag2 3.055(2) .
Ag2 Ag2 1.619(8) 16_543
Ag2 N1 2.40(3) .
Ag2 I1 2.8974(19) 3_545
Ag2 I1 2.8974(19) 2_445
Ag2 Ag1 3.055(2) 3_545
Ag2 Ag1 3.055(2) 2_445
N2 C2 1.475(16) 3_545
N2 C2 1.475(16) 2_445
N2 C2 1.475(16) .
N1 C1 1.50(2) 3_545
N1 C1 1.50(2) 2_445
N1 C1 1.50(2) .
C2 C1 1.529(9) .
