#------------------------------------------------------------------------------
#$Date: 2019-09-02 09:49:53 +0300 (Mon, 02 Sep 2019) $
#$Revision: 217903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/35/7233596.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_7233596
loop_
_publ_author_name
'Zhongyue Zhang'
'Hanhua Zhao'
'Michio M. Matsushita'
'Kunio Awaga'
'Kim R. Dunbar'
_publ_section_title
;
 A new metal-organic hybrid material with intrinsic resistance-based
 bistability: monitoring in situ room temperature switching behavior
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              399
_journal_page_last               404
_journal_paper_doi               10.1039/C3TC31577K
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C12 H2 Ag Br2 N4'
_chemical_formula_weight         469.87
_chemical_name_common            AgTCNQBr2
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                84.02(3)
_cell_angle_beta                 74.69(3)
_cell_angle_gamma                65.01(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2540(15)
_cell_length_b                   7.7900(16)
_cell_length_c                   11.640(2)
_cell_measurement_temperature    110(2)
_cell_volume                     575.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.592
_diffrn_measured_fraction_theta_max 0.592
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0783
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5294
_diffrn_reflns_theta_full        21.58
_diffrn_reflns_theta_max         21.58
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    4.643
_exptl_absorpt_correction_T_max  0.9550
_exptl_absorpt_correction_T_min  0.8361
_exptl_crystal_density_diffrn    2.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         6.768
_refine_diff_density_min         -5.237
_refine_diff_density_rms         0.374
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         5294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0643
_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)+(0.0776P)²+4.8347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1784
_reflns_number_gt                3467
_reflns_number_total             5294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2014-2-399-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        575.0(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7233596
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Br1 Br 0.21602(12) 0.14646(9) 0.16365(6) 0.01107(17) Uani 1 1 d . . .
Br2 Br 0.26173(12) 0.89122(9) -0.13701(6) 0.01060(16) Uani 1 1 d . . .
Ag3 Ag 0.26654(17) 0.99419(10) 0.49073(7) 0.0480(3) Uani 1 1 d . . .
C2 C 0.2230(11) 0.5169(9) 0.1406(6) 0.0097(13) Uani 1 1 d . . .
C3 C 0.1991(12) 0.5350(9) 0.2668(6) 0.0109(13) Uani 1 1 d . . .
C6 C 0.2461(12) 0.3584(9) 0.0812(6) 0.0105(13) Uani 1 1 d . . .
C7 C 0.2324(12) 0.6730(9) 0.0675(5) 0.0080(12) Uani 1 1 d . . .
H7 H 0.2190 0.7827 0.1040 0.010 Uiso 1 1 calc R . .
C9 C 0.2791(12) 0.3539(9) -0.0398(6) 0.0097(13) Uani 1 1 d . . .
H9 H 0.2928 0.2437 -0.0757 0.012 Uiso 1 1 calc R . .
C11 C 0.2941(12) 0.5078(9) -0.1153(6) 0.0124(14) Uani 1 1 d . . .
C12 C 0.2604(12) 0.6705(9) -0.0549(6) 0.0082(12) Uani 1 1 d . . .
C13 C 0.3287(12) 0.4898(9) -0.2406(6) 0.0114(14) Uani 1 1 d . . .
N3 N 0.1237(11) 0.8524(9) 0.3560(6) 0.0155(13) Uani 1 1 d . . .
N4 N 0.3810(12) 0.1755(9) -0.3276(5) 0.0166(14) Uani 1 1 d . . .
C1 C 0.3201(13) 0.6310(9) -0.3277(6) 0.0122(14) Uani 1 1 d . . .
C8 C 0.1590(12) 0.7088(9) 0.3136(6) 0.0111(14) Uani 1 1 d . . .
C4 C 0.3566(13) 0.3149(10) -0.2880(6) 0.0130(14) Uani 1 1 d . . .
C10 C 0.2084(13) 0.3893(10) 0.3522(6) 0.0121(14) Uani 1 1 d . . .
N1 N 0.3190(12) 0.7351(9) -0.4051(5) 0.0179(14) Uani 1 1 d . . .
N2 N 0.2155(12) 0.2787(9) 0.4255(6) 0.0174(14) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br 0.1811 1.6452 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -1.6473 0.7167 '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
N2 Ag3 N1 166.4(3) 1_565 1_556
N2 Ag3 N3 106.0(2) 1_565 .
N1 Ag3 N3 86.6(2) 1_556 .
C6 C2 C7 116.1(6) . .
C6 C2 C3 126.9(6) . .
C7 C2 C3 116.9(6) . .
C8 C3 C10 114.7(6) . .
C8 C3 C2 119.7(6) . .
C10 C3 C2 125.6(6) . .
C9 C6 C2 121.6(6) . .
C9 C6 Br1 116.0(5) . .
C2 C6 Br1 122.3(5) . .
C12 C7 C2 122.3(6) . .
C6 C9 C11 123.2(6) . .
C12 C11 C13 125.9(6) . .
C12 C11 C9 115.0(6) . .
C13 C11 C9 119.0(6) . .
C7 C12 C11 121.6(6) . .
C7 C12 Br2 116.7(4) . .
C11 C12 Br2 121.7(5) . .
C1 C13 C11 127.9(6) . .
C1 C13 C4 112.8(6) . .
C11 C13 C4 119.0(6) . .
C8 N3 Ag3 140.7(6) . .
N1 C1 C13 174.7(7) . .
N3 C8 C3 178.1(7) . .
N4 C4 C13 178.9(8) . .
N2 C10 C3 176.1(7) . .
C1 N1 Ag3 163.0(6) . 1_554
C10 N2 Ag3 153.4(6) . 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C6 1.886(7) .
Br2 C12 1.881(6) .
Ag3 N2 2.175(6) 1_565
Ag3 N1 2.185(6) 1_556
Ag3 N3 2.634(7) .
C2 C6 1.404(9) .
C2 C7 1.425(9) .
C2 C3 1.448(9) .
C3 C8 1.397(9) .
C3 C10 1.421(9) .
C6 C9 1.366(9) .
C7 C12 1.386(9) .
C9 C11 1.436(9) .
C11 C12 1.411(9) .
C11 C13 1.425(9) .
C13 C1 1.409(9) .
C13 C4 1.437(10) .
N3 C8 1.169(9) .
N4 C4 1.150(9) .
C1 N1 1.147(9) .
C10 N2 1.143(9) .
N1 Ag3 2.185(6) 1_554
N2 Ag3 2.175(6) 1_545
