#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:02:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180409 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/78/7207845.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_7207845
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_sum            'C15 H20 Ag2 Br4 N2'
_chemical_formula_weight         763.71
_chemical_name_systematic
;

?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.1090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6941(7)
_cell_length_b                   14.4401(12)
_cell_length_c                   16.6058(14)
_cell_measurement_reflns_used    5954
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      2.45
_cell_volume                     2083.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15291
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    9.551
_exptl_absorpt_correction_T_max  0.2077
_exptl_absorpt_correction_T_min  0.1599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0216
_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)+(0.0207P)²+1.4174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0488
_reflns_number_gt                3301
_reflns_number_total             3892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06687d.txt
_cod_data_source_block           BB
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7207845
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ag1 Ag 0.72790(3) 0.311801(18) 0.225487(17) 0.05204(9) Uani 1 1 d .
Ag2 Ag 0.72532(4) 0.560304(18) 0.260643(18) 0.05431(9) Uani 1 1 d .
Br1 Br 0.80566(5) 0.45712(2) 0.13361(2) 0.05018(10) Uani 1 1 d .
Br2 Br 0.65240(4) 0.41451(2) 0.35415(2) 0.04697(10) Uani 1 1 d .
Br3 Br 0.55780(4) 0.17164(2) 0.16626(2) 0.04326(9) Uani 1 1 d .
Br4 Br 0.97899(4) 0.19881(2) 0.27462(2) 0.04858(10) Uani 1 1 d .
N1 N 0.2060(3) 0.48595(17) 0.30549(15) 0.0360(6) Uani 1 1 d .
N2 N 0.1253(3) 0.28246(18) -0.00304(16) 0.0431(7) Uani 1 1 d .
C1 C 0.3061(4) 0.5269(2) 0.3571(2) 0.0428(8) Uani 1 1 d .
H1 H 0.3829 0.5647 0.3376 0.051 Uiso 1 1 calc R
C2 C 0.2970(4) 0.5138(3) 0.4380(2) 0.0515(9) Uani 1 1 d .
H2 H 0.3674 0.5423 0.4734 0.062 Uiso 1 1 calc R
C3 C 0.1837(5) 0.4585(3) 0.4669(2) 0.0554(10) Uani 1 1 d .
H3 H 0.1763 0.4490 0.5220 0.067 Uiso 1 1 calc R
C4 C 0.0808(5) 0.4173(3) 0.4129(3) 0.0607(11) Uani 1 1 d .
H4 H 0.0028 0.3796 0.4313 0.073 Uiso 1 1 calc R
C5 C 0.0940(4) 0.4321(2) 0.3321(2) 0.0511(9) Uani 1 1 d .
H5 H 0.0246 0.4045 0.2955 0.061 Uiso 1 1 calc R
C6 C 0.2150(4) 0.5025(2) 0.21759(19) 0.0436(8) Uani 1 1 d .
H6A H 0.2739 0.5585 0.2091 0.052 Uiso 1 1 calc R
H6B H 0.1119 0.5124 0.1949 0.052 Uiso 1 1 calc R
C7 C 0.2887(4) 0.4232(2) 0.1733(2) 0.0480(9) Uani 1 1 d .
H7A H 0.2317 0.3666 0.1819 0.058 Uiso 1 1 calc R
H7B H 0.3935 0.4142 0.1939 0.058 Uiso 1 1 calc R
C8 C 0.2888(4) 0.4452(2) 0.0838(2) 0.0504(9) Uani 1 1 d .
H8A H 0.3415 0.5036 0.0766 0.060 Uiso 1 1 calc R
H8B H 0.1831 0.4532 0.0642 0.060 Uiso 1 1 calc R
C9 C 0.3645(4) 0.3722(3) 0.0321(2) 0.0623(11) Uani 1 1 d .
H9A H 0.3684 0.3955 -0.0225 0.075 Uiso 1 1 calc R
H9B H 0.4697 0.3636 0.0522 0.075 Uiso 1 1 calc R
C10 C 0.2852(5) 0.2790(3) 0.0299(2) 0.0620(11) Uani 1 1 d .
H10A H 0.3439 0.2369 -0.0025 0.074 Uiso 1 1 calc R
H10B H 0.2849 0.2542 0.0842 0.074 Uiso 1 1 calc R
C11 C 0.0054(5) 0.2615(3) 0.0433(2) 0.0578(10) Uani 1 1 d .
H11 H 0.0230 0.2470 0.0974 0.069 Uiso 1 1 calc R
C12 C -0.1412(5) 0.2617(3) 0.0111(3) 0.0653(11) Uani 1 1 d .
H12 H -0.2234 0.2478 0.0433 0.078 Uiso 1 1 calc R
C13 C -0.1672(5) 0.2821(3) -0.0683(3) 0.0615(10) Uani 1 1 d .
H13 H -0.2669 0.2822 -0.0907 0.074 Uiso 1 1 calc R
C14 C -0.0460(5) 0.3025(2) -0.1144(2) 0.0514(9) Uani 1 1 d .
H14 H -0.0621 0.3161 -0.1688 0.062 Uiso 1 1 calc R
C15 C 0.0997(4) 0.3029(2) -0.0808(2) 0.0439(8) Uani 1 1 d .
H15 H 0.1822 0.3176 -0.1125 0.053 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'
Br Br -0.2901 2.4595 '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
Br3 Ag1 Br1 121.884(16) . .
Br3 Ag1 Br2 124.020(16) . .
Br1 Ag1 Br2 95.368(14) . .
Br3 Ag1 Br4 94.604(14) . .
Br1 Ag1 Br4 113.975(16) . .
Br2 Ag1 Br4 107.257(15) . .
Br1 Ag2 Br2 95.276(15) . .
Br1 Ag2 Br4 115.041(16) . 2_655
Br2 Ag2 Br4 122.008(16) . 2_655
Br1 Ag2 Br3 118.627(16) . 2_655
Br2 Ag2 Br3 112.082(15) . 2_655
Br4 Ag2 Br3 95.593(14) 2_655 2_655
Ag1 Br1 Ag2 84.823(14) . .
Ag1 Br2 Ag2 84.515(14) . .
Ag1 Br3 Ag2 85.328(14) . 2_645
Ag2 Br4 Ag1 82.585(14) 2_645 .
C5 N1 C1 120.7(3) . .
C5 N1 C6 119.0(3) . .
C1 N1 C6 120.2(3) . .
C15 N2 C11 119.7(3) . .
C15 N2 C10 119.2(3) . .
C11 N2 C10 121.1(3) . .
N1 C1 C2 120.8(3) . .
N1 C1 H1 119.6 . .
C2 C1 H1 119.6 . .
C1 C2 C3 119.8(3) . .
C1 C2 H2 120.1 . .
C3 C2 H2 120.1 . .
C2 C3 C4 118.8(3) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C5 C4 C3 119.7(4) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
N1 C5 C4 120.3(3) . .
N1 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
N1 C6 C7 113.3(3) . .
N1 C6 H6A 108.9 . .
C7 C6 H6A 108.9 . .
N1 C6 H6B 108.9 . .
C7 C6 H6B 108.9 . .
H6A C6 H6B 107.7 . .
C6 C7 C8 109.5(3) . .
C6 C7 H7A 109.8 . .
C8 C7 H7A 109.8 . .
C6 C7 H7B 109.8 . .
C8 C7 H7B 109.8 . .
H7A C7 H7B 108.2 . .
C7 C8 C9 115.0(3) . .
C7 C8 H8A 108.5 . .
C9 C8 H8A 108.5 . .
C7 C8 H8B 108.5 . .
C9 C8 H8B 108.5 . .
H8A C8 H8B 107.5 . .
C10 C9 C8 115.0(3) . .
C10 C9 H9A 108.5 . .
C8 C9 H9A 108.5 . .
C10 C9 H9B 108.5 . .
C8 C9 H9B 108.5 . .
H9A C9 H9B 107.5 . .
N2 C10 C9 113.7(3) . .
N2 C10 H10A 108.8 . .
C9 C10 H10A 108.8 . .
N2 C10 H10B 108.8 . .
C9 C10 H10B 108.8 . .
H10A C10 H10B 107.7 . .
N2 C11 C12 120.3(3) . .
N2 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C13 C12 C11 120.0(4) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C14 C13 C12 119.2(4) . .
C14 C13 H13 120.4 . .
C12 C13 H13 120.4 . .
C13 C14 C15 119.9(4) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
N2 C15 C14 120.9(3) . .
N2 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 Br3 2.6727(4) .
Ag1 Br1 2.6951(5) .
Ag1 Br2 2.7016(5) .
Ag1 Br4 2.8217(5) .
Ag2 Br1 2.6956(5) .
Ag2 Br2 2.7051(5) .
Ag2 Br4 2.7244(5) 2_655
Ag2 Br3 2.7285(5) 2_655
Br3 Ag2 2.7285(5) 2_645
Br4 Ag2 2.7244(5) 2_645
N1 C5 1.334(4) .
N1 C1 1.337(4) .
N1 C6 1.484(4) .
N2 C15 1.335(4) .
N2 C11 1.352(5) .
N2 C10 1.476(4) .
C1 C2 1.361(5) .
C1 H1 0.9300 .
C2 C3 1.368(5) .
C2 H2 0.9300 .
C3 C4 1.379(5) .
C3 H3 0.9300 .
C4 C5 1.368(5) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.515(4) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.520(5) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.523(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.512(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.364(6) .
C11 H11 0.9300 .
C12 C13 1.362(6) .
C12 H12 0.9300 .
C13 C14 1.357(5) .
C13 H13 0.9300 .
C14 C15 1.365(5) .
C14 H14 0.9300 .
C15 H15 0.9300 .
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
Br3 Ag1 Br1 Ag2 135.042(17) . .
Br2 Ag1 Br1 Ag2 -1.034(14) . .
Br4 Ag1 Br1 Ag2 -112.619(15) . .
Br2 Ag2 Br1 Ag1 1.033(14) . .
Br4 Ag2 Br1 Ag1 -128.066(16) 2_655 .
Br3 Ag2 Br1 Ag1 119.752(16) 2_655 .
Br3 Ag1 Br2 Ag2 -133.679(17) . .
Br1 Ag1 Br2 Ag2 1.031(14) . .
Br4 Ag1 Br2 Ag2 118.196(15) . .
Br1 Ag2 Br2 Ag1 -1.031(14) . .
Br4 Ag2 Br2 Ag1 122.955(17) 2_655 .
Br3 Ag2 Br2 Ag1 -124.858(16) 2_655 .
Br1 Ag1 Br3 Ag2 132.335(17) . 2_645
Br2 Ag1 Br3 Ag2 -104.103(18) . 2_645
Br4 Ag1 Br3 Ag2 10.317(14) . 2_645
Br3 Ag1 Br4 Ag2 -10.386(14) . 2_645
Br1 Ag1 Br4 Ag2 -138.393(15) . 2_645
Br2 Ag1 Br4 Ag2 117.404(14) . 2_645
C5 N1 C1 C2 0.6(5) . .
C6 N1 C1 C2 178.6(3) . .
N1 C1 C2 C3 -0.3(5) . .
C1 C2 C3 C4 -0.1(6) . .
C2 C3 C4 C5 0.1(6) . .
C1 N1 C5 C4 -0.6(5) . .
C6 N1 C5 C4 -178.6(3) . .
C3 C4 C5 N1 0.2(6) . .
C5 N1 C6 C7 -79.7(4) . .
C1 N1 C6 C7 102.3(3) . .
N1 C6 C7 C8 178.4(3) . .
C6 C7 C8 C9 178.1(3) . .
C7 C8 C9 C10 64.2(4) . .
C15 N2 C10 C9 67.2(4) . .
C11 N2 C10 C9 -115.5(4) . .
C8 C9 C10 N2 60.8(4) . .
C15 N2 C11 C12 -0.3(5) . .
C10 N2 C11 C12 -177.5(3) . .
N2 C11 C12 C13 0.6(6) . .
C11 C12 C13 C14 -0.2(6) . .
C12 C13 C14 C15 -0.5(6) . .
C11 N2 C15 C14 -0.4(5) . .
C10 N2 C15 C14 176.9(3) . .
C13 C14 C15 N2 0.8(5) . .
