#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:02:58 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180409 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/78/7207848.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_7207848
loop_
_publ_author_name
'Qiao, Yong-Zhen'
'Fu, Wen-Zhen'
'Yue, Jun-Ming'
'Liu, Xiu-Cun'
'Niu, Yun-Yin'
'Hou, Hong-Wei'
_publ_section_title
;
 Role of cooperative templates in the self-assembly process of microporous
 structures: syntheses and characterization of 12 new silver
 halide/thiocyanate supramolecular polymers
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3241
_journal_paper_doi               10.1039/c2ce06687d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'Ag Br2, C6 H3 N2'
_chemical_formula_sum            'C6 H10 Ag Br2 N2'
_chemical_formula_weight         377.85
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-07-11
_audit_creation_method
;
Olex2 1.1
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.136(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.071(2)
_cell_length_b                   7.2152(8)
_cell_length_c                   8.8573(14)
_cell_measurement_reflns_used    1561
_cell_measurement_temperature    291.15
_cell_measurement_theta_max      29.1557
_cell_measurement_theta_min      3.0562
_cell_volume                     1097.5(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'A short history of SHELX (Sheldrick, 2007)'
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
1 omega -6.00 80.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 19.7885 77.0000 -120.0000 86

2 omega -46.00 9.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 19.7885 -77.0000 0.0000 55

3 omega 45.00 83.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 19.7885 77.0000 30.0000 38

4 omega 27.00 82.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 19.7885 -134.0000 36.0000 55

5 omega -50.00 48.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 19.7885 -77.0000 120.0000 98

6 omega -6.00 90.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 19.7885 37.0000 150.0000 96
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0137764000
_diffrn_orient_matrix_UB_12      0.0610631000
_diffrn_orient_matrix_UB_13      -0.0480867000
_diffrn_orient_matrix_UB_21      -0.0389134000
_diffrn_orient_matrix_UB_22      0.0218784000
_diffrn_orient_matrix_UB_23      -0.0445603000
_diffrn_orient_matrix_UB_31      0.0001103000
_diffrn_orient_matrix_UB_32      0.0739252000
_diffrn_orient_matrix_UB_33      0.0528926000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4463
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         3.06
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.066
_exptl_absorpt_correction_T_max  0.287
_exptl_absorpt_correction_T_min  0.159
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.2086
_exptl_crystal_size_min          0.2038
_refine_diff_density_max         2.526
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.190
_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     79
_refine_ls_number_reflns         1207
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0463
_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)+(0.0829P)²+4.5621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                1025
_reflns_number_total             1207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06687d.txt
_cod_data_source_block           niu0603a
_cod_database_code               7207848
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         C14H14N4Ag2Br4
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z'
5 '-x, -y, -z'
6 'x, -y, z'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.5000 0.74669(12) 0.5000 0.0488(3) Uani 1 2 d S . .
Br0A Br 0.38792(6) 1.0000 0.50216(14) 0.0436(4) Uani 1 2 d S . .
Br2 Br 0.52531(9) 0.5000 0.74250(14) 0.0572(4) Uani 1 2 d S . .
N1 N 0.8496(6) 0.5000 0.9591(12) 0.067(3) Uani 1 2 d SD . .
N2 N 0.7537(6) 0.5000 0.7393(13) 0.078(4) Uani 1 2 d SD . .
C1 C 0.8251(11) 0.708(2) 0.935(2) 0.063(5) Uani 0.50 1 d PDU . .
C2 C 0.7690(12) 0.712(2) 0.793(2) 0.070(6) Uani 0.50 1 d PDU . .
C3 C 0.8068(8) 0.580(2) 0.8360(16) 0.042(3) Uani 0.50 1 d PD . .
C4 C 0.9176(8) 0.5000 1.0959(15) 0.073(5) Uani 1 2 d S . .
C5 C 0.9892(11) 0.575(2) 1.0431(19) 0.053(4) Uani 0.50 1 d P . .
C6 C 0.6973(7) 0.5000 0.5887(16) 0.058(3) Uani 1 2 d S . .
H6A H 0.6470 0.5239 0.5998 0.087 Uiso 0.50 1 calc PR A -1
H6B H 0.6968 0.3814 0.5394 0.087 Uiso 0.50 1 calc PR A -1
H6C H 0.7094 0.5947 0.5241 0.087 Uiso 0.50 1 calc PR A -1
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-15 8 -1 0.1600 -15.0002 8.0000 -1.0000 0.3299 0.8033 0.5369
15 -8 -1 0.0697 15.0003 -8.0000 -1.0000 -0.2338 -0.7142 -0.6426
0 6 10 0.1550 -0.0006 5.9999 10.0001 -0.1145 -0.3143 0.9725
5 -8 -8 0.0951 5.0006 -7.9999 -8.0001 -0.0349 -0.0131 -1.0140
21 5 -6 0.1216 20.9999 5.0000 -6.0000 0.8831 -0.4404 0.0546
-22 -4 7 0.1001 -22.0000 -4.0000 7.0000 -0.8839 0.4567 0.0721
7 9 3 0.1323 6.9995 9.0000 3.0001 0.5017 -0.2092 0.8248
-14 5 10 0.1459 -14.0005 5.0000 10.0001 -0.3684 0.2086 0.8970
9 7 -9 0.1266 9.0000 7.0000 -9.0000 0.9842 0.2040 0.0424
-7 -9 5 0.0530 -6.9998 -9.0000 5.0000 -0.8864 -0.1473 -0.4016
25 -1 -2 0.0827 25.0000 -1.0000 -2.0000 0.3795 -0.9056 -0.1770
-25 2 3 0.1111 -25.0001 2.0000 3.0000 -0.3665 0.8829 0.3038
13 -4 7 0.0877 12.9998 -4.0000 7.0000 -0.4018 -0.9053 0.0760
-16 2 -7 0.1623 -15.9998 2.0000 -7.0001 0.2383 0.9783 -0.2242
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
Br0A Ag1 Br0A 96.04(4) 5_676 .
Br2 Ag1 Br0A 112.05(4) 5_666 5_676
Br2 Ag1 Br0A 120.07(4) . 5_676
Br2 Ag1 Br0A 120.07(4) 5_666 .
Br2 Ag1 Br0A 112.05(4) . .
Br2 Ag1 Br2 98.13(4) 5_666 .
Ag1 Br0A Ag1 83.95(4) . 5_676
Ag1 Br2 Ag1 81.87(4) 5_666 .
C1 N1 C1 148.2(15) 6_565 .
C3 N1 C1 104.6(11) 6_565 .
C3 N1 C1 104.6(11) . 6_565
C3 N1 C1 51.1(9) . .
C3 N1 C1 51.1(10) 6_565 6_565
C3 N1 C3 54.4(14) . 6_565
C3 N1 C4 149.7(8) 6_565 .
C3 N1 C4 149.7(8) . .
C4 N1 C1 104.3(7) . 6_565
C4 N1 C1 104.3(7) . .
C2 N2 C2 145.8(15) . 6_565
C3 N2 C2 46.4(9) . .
C3 N2 C2 46.4(9) 6_565 6_565
C3 N2 C2 102.7(11) . 6_565
C3 N2 C2 102.7(11) 6_565 .
C3 N2 C3 56.8(14) . 6_565
C3 N2 C6 148.2(9) . .
C3 N2 C6 148.2(9) 6_565 .
C6 N2 C2 106.9(7) . .
C6 N2 C2 106.9(7) . 6_565
C2 C1 N1 104.0(13) . .
C3 C1 N1 52.0(8) . .
C3 C1 C2 52.9(11) . .
C1 C2 N2 105.8(13) . .
C3 C2 N2 49.2(9) . .
C3 C2 C1 59.1(12) . .
N2 C3 N1 121.8(13) . .
N2 C3 C1 145.7(15) . .
C1 C3 N1 76.9(11) . .
C2 C3 N1 142.7(16) . .
C2 C3 N2 84.4(12) . .
C2 C3 C1 68.0(12) . .
C3 C3 N1 62.8(7) 6_565 .
C3 C3 N2 61.6(7) 6_565 .
C3 C3 C1 137.8(11) 6_565 .
C3 C3 C2 144.8(12) 6_565 .
N1 C4 C5 108.1(11) . .
N1 C4 C5 108.1(11) . 6_565
C5 C4 C5 39.5(12) . 6_565
C5 C5 C4 106.1(17) 5_767 .
C5 C5 C4 70.3(6) 6_565 .
C5 C5 C4 143(2) 2_757 .
C5 C5 C5 41.5(14) 6_565 5_767
C5 C5 C5 48.5(14) 2_757 5_767
C5 C5 C5 90.000(4) 2_757 6_565
N2 C6 H6A 109.5 . .
N2 C6 H6B 109.5 . .
N2 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 Br0A 2.7327(10) 5_676
Ag1 Br0A 2.7327(10) .
Ag1 Br2 2.7164(11) 5_666
Ag1 Br2 2.7164(11) .
Br0A Ag1 2.7327(10) 5_676
Br2 Ag1 2.7164(11) 5_666
N1 C1 1.563(15) .
N1 C1 1.563(15) 6_565
N1 C3 1.264(14) 6_565
N1 C3 1.264(14) .
N1 C4 1.431(16) .
N2 C2 1.597(16) .
N2 C2 1.597(16) 6_565
N2 C3 1.215(14) .
N2 C3 1.215(14) 6_565
N2 C6 1.404(16) .
C1 C2 1.350(18) .
C1 C3 1.25(2) .
C2 C3 1.16(2) .
C3 C3 1.16(3) 6_565
C4 C5 1.60(2) .
C4 C5 1.60(2) 6_565
C5 C5 0.96(3) 2_757
C5 C5 1.08(3) 6_565
C5 C5 1.45(3) 5_767
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Br0A Ag1 Br0A Ag1 0.0 5_676 5_676
Br0A Ag1 Br2 Ag1 127.15(3) . 5_666
Br0A Ag1 Br2 Ag1 -121.39(4) 5_676 5_666
Br2 Ag1 Br0A Ag1 125.91(4) . 5_676
Br2 Ag1 Br0A Ag1 -119.84(4) 5_666 5_676
Br2 Ag1 Br2 Ag1 0.0 5_666 5_666
N1 C1 C2 N2 6(2) . .
N1 C1 C2 C3 -10.4(15) . .
N1 C1 C3 N2 128(3) . .
N1 C1 C3 C2 167.2(18) . .
N1 C1 C3 C3 17.2(14) . 6_565
N1 C4 C5 C5 -35(3) . 2_757
N1 C4 C5 C5 -96.8(5) . 6_565
N1 C4 C5 C5 -75.3(18) . 5_767
N2 C2 C3 N1 -138(3) . .
N2 C2 C3 C1 -159.2(17) . .
N2 C2 C3 C3 -14.9(18) . 6_565
C1 N1 C1 C2 -36(4) 6_565 .
C1 N1 C1 C3 -47(4) 6_565 .
C1 N1 C3 N2 -149(2) . .
C1 N1 C3 N2 8.0(19) 6_565 .
C1 N1 C3 C1 157(2) 6_565 .
C1 N1 C3 C2 -20(3) . .
C1 N1 C3 C2 137(3) 6_565 .
C1 N1 C3 C3 -167.1(11) . 6_565
C1 N1 C3 C3 -10.4(9) 6_565 6_565
C1 N1 C4 C5 76.2(12) 6_565 6_565
C1 N1 C4 C5 -117.9(12) . 6_565
C1 N1 C4 C5 117.9(12) 6_565 .
C1 N1 C4 C5 -76.2(12) . .
C1 C2 C3 N1 21(3) . .
C1 C2 C3 N2 159.2(17) . .
C1 C2 C3 C3 144(2) . 6_565
C2 N2 C2 C1 12(4) 6_565 .
C2 N2 C2 C3 30(4) 6_565 .
C2 N2 C3 N1 -11.4(19) 6_565 .
C2 N2 C3 N1 152(2) . .
C2 N2 C3 C1 36(3) . .
C2 N2 C3 C1 -127(3) 6_565 .
C2 N2 C3 C2 -163(2) 6_565 .
C2 N2 C3 C3 7.2(9) 6_565 6_565
C2 N2 C3 C3 170.3(12) . 6_565
C2 C1 C3 N1 -167.2(18) . .
C2 C1 C3 N2 -39(3) . .
C2 C1 C3 C3 -150.0(19) . 6_565
C3 N1 C1 C2 0(2) 6_565 .
C3 N1 C1 C2 10.5(15) . .
C3 N1 C1 C3 -10.8(10) 6_565 .
C3 N1 C3 N2 18.4(18) 6_565 .
C3 N1 C3 C1 167.1(11) 6_565 .
C3 N1 C3 C2 147(3) 6_565 .
C3 N1 C4 C5 -86(2) . 6_565
C3 N1 C4 C5 86(2) 6_565 .
C3 N1 C4 C5 44(2) 6_565 6_565
C3 N1 C4 C5 -44(2) . .
C3 N2 C2 C1 -18.4(16) . .
C3 N2 C2 C1 -10(2) 6_565 .
C3 N2 C2 C3 8.3(11) 6_565 .
C3 N2 C3 N1 -18.6(18) 6_565 .
C3 N2 C3 C1 -135(3) 6_565 .
C3 N2 C3 C2 -170.3(13) 6_565 .
C3 C1 C2 N2 16.2(13) . .
C4 N1 C1 C2 170.5(16) . .
C4 N1 C1 C3 160.0(14) . .
C4 N1 C3 N2 170.2(17) . .
C4 N1 C3 C1 -41(3) . .
C4 N1 C3 C2 -61(4) . .
C4 N1 C3 C3 152(3) . 6_565
C5 C4 C5 C5 21.4(19) 6_565 5_767
C5 C4 C5 C5 62(3) 6_565 2_757
C6 N2 C2 C1 -178.1(15) . .
C6 N2 C2 C3 -159.7(15) . .
C6 N2 C3 N1 -169.3(16) . .
C6 N2 C3 C1 75(4) . .
C6 N2 C3 C2 39(3) . .
C6 N2 C3 C3 -151(2) . 6_565
