#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/53/7215382.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_7215382
loop_
_publ_author_name
'Liu, Ying-Ying'
'Jiang, Ying-Yin'
'Yang, Jin'
'Liu, Yun-Yu'
'Ma, Jian-Fang'
_publ_section_title
;
 Syntheses, structures and photoluminescence of zinc(ii) and silver(I)
 coordination polymers based on
 1,1′-(1,4-butanediyl)bis(2-methylbenzimidazole) and different
 carboxylate ligands
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6118
_journal_paper_doi               10.1039/c0ce00990c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C14 H17 Ag N2 O4'
_chemical_formula_weight         385.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.064(6)
_cell_angle_beta                 114.696(7)
_cell_angle_gamma                119.342(9)
_cell_formula_units_Z            2
_cell_length_a                   9.7504(8)
_cell_length_b                   9.8666(8)
_cell_length_c                   10.0927(7)
_cell_measurement_reflns_used    3338
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      4.2
_cell_volume                     732.59(15)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω 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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0953
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5476
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         4.13
_exptl_absorpt_coefficient_mu    1.393
_exptl_absorpt_correction_T_max  0.64
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.833
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3356
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.833
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0395
_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)+(0.0267P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                1805
_reflns_number_total             3356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00990c.txt
_cod_data_source_block           1_Ag
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7215382
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
Ag1 Ag 0.19173(5) -0.30489(5) 0.54987(4) 0.06180(15) Uani 1 1 d .
C1 C 0.0329(6) -0.0890(6) 0.3665(5) 0.0749(14) Uani 1 1 d .
H1A H -0.0819 -0.1455 0.2731 0.112 Uiso 1 1 calc R
H1B H 0.0726 0.0223 0.4013 0.112 Uiso 1 1 calc R
H1C H 0.0198 -0.1411 0.4430 0.112 Uiso 1 1 calc R
C2 C 0.1688(5) -0.0935(5) 0.3391(4) 0.0459(10) Uani 1 1 d .
C3 C 0.3575(4) -0.0447(4) 0.2521(4) 0.0402(9) Uani 1 1 d .
C4 C 0.4666(5) 0.0072(5) 0.1864(4) 0.0509(10) Uani 1 1 d .
H4 H 0.4715 0.0824 0.1325 0.061 Uiso 1 1 calc R
C5 C 0.5668(5) -0.0579(6) 0.2048(5) 0.0655(13) Uani 1 1 d .
H5 H 0.6420 -0.0259 0.1625 0.079 Uiso 1 1 calc R
C6 C 0.5589(5) -0.1705(6) 0.2851(5) 0.0634(12) Uani 1 1 d .
H6 H 0.6280 -0.2129 0.2942 0.076 Uiso 1 1 calc R
C7 C 0.4521(5) -0.2205(5) 0.3511(4) 0.0492(10) Uani 1 1 d .
H7 H 0.4477 -0.2956 0.4051 0.059 Uiso 1 1 calc R
C8 C 0.3510(4) -0.1549(4) 0.3343(4) 0.0337(8) Uani 1 1 d .
C9 C 0.2207(6) 0.1210(5) 0.1983(4) 0.0611(12) Uani 1 1 d .
H8A H 0.3391 0.2150 0.2245 0.073 Uiso 1 1 calc R
H8B H 0.1701 0.1558 0.2456 0.073 Uiso 1 1 calc R
C10 C 0.0957(5) 0.0575(5) 0.0228(5) 0.0666(12) Uani 1 1 d .
H9A H 0.1088 0.1492 -0.0157 0.080 Uiso 1 1 calc R
H9B H 0.1332 0.0039 -0.0230 0.080 Uiso 1 1 calc R
C11 C 0.0679(5) -0.3876(5) 0.7594(4) 0.0449(10) Uani 1 1 d .
C12 C 0.0360(4) -0.4434(4) 0.8857(4) 0.0382(9) Uani 1 1 d .
C13 C 0.1199(5) -0.5141(5) 0.9725(4) 0.0471(10) Uani 1 1 d .
H12 H 0.2008 -0.5245 0.9544 0.057 Uiso 1 1 calc R
C14 C 0.0849(5) -0.5685(5) 1.0840(4) 0.0473(10) Uani 1 1 d .
H13 H 0.1433 -0.6148 1.1412 0.057 Uiso 1 1 calc R
N1 N 0.2303(4) -0.1851(4) 0.3863(3) 0.0398(7) Uani 1 1 d .
N2 N 0.2417(4) -0.0051(4) 0.2592(3) 0.0448(8) Uani 1 1 d .
O1 O -0.0134(4) -0.3287(4) 0.6818(3) 0.0708(9) Uani 1 1 d .
O2 O 0.1788(4) -0.4028(3) 0.7369(3) 0.0565(7) Uani 1 1 d .
O1W O -0.3738(5) -0.4611(5) 0.4528(4) 0.0954(11) Uani 1 1 d D
H1D H -0.381(7) -0.455(7) 0.365(3) 0.143 Uiso 1 1 d D
H1E H -0.262(4) -0.407(7) 0.528(4) 0.143 Uiso 1 1 d D
O2W O 0.4533(5) -0.4590(6) 0.8571(4) 0.1050(12) Uani 1 1 d D
H2D H 0.354(5) -0.549(4) 0.840(7) 0.157 Uiso 1 1 d D
H2E H 0.514(7) -0.395(6) 0.951(4) 0.157 Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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'
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
N1 Ag1 O2 173.66(11) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 N2 112.0(3) . .
N1 C2 C1 124.4(4) . .
N2 C2 C1 123.6(3) . .
C4 C3 C8 122.2(3) . .
C4 C3 N2 132.7(3) . .
C8 C3 N2 105.0(3) . .
C5 C4 C3 116.5(4) . .
C5 C4 H4 121.7 . .
C3 C4 H4 121.7 . .
C4 C5 C6 121.7(4) . .
C4 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
C7 C6 C5 121.7(4) . .
C7 C6 H6 119.2 . .
C5 C6 H6 119.2 . .
C6 C7 C8 117.3(4) . .
C6 C7 H7 121.3 . .
C8 C7 H7 121.3 . .
C7 C8 C3 120.6(3) . .
C7 C8 N1 129.6(3) . .
C3 C8 N1 109.8(3) . .
N2 C9 C10 111.7(3) . .
N2 C9 H8A 109.3 . .
C10 C9 H8A 109.3 . .
N2 C9 H8B 109.3 . .
C10 C9 H8B 109.3 . .
H8A C9 H8B 107.9 . .
C10 C10 C9 112.1(5) 2 .
C10 C10 H9A 109.2 2 .
C9 C10 H9A 109.2 . .
C10 C10 H9B 109.2 2 .
C9 C10 H9B 109.2 . .
H9A C10 H9B 107.9 . .
O1 C11 O2 122.8(3) . .
O1 C11 C12 119.6(3) . .
O2 C11 C12 117.6(3) . .
C13 C12 C14 117.7(3) . 2_547
C13 C12 C11 121.6(3) . .
C14 C12 C11 120.6(3) 2_547 .
C14 C13 C12 120.7(3) . .
C14 C13 H12 119.6 . .
C12 C13 H12 119.6 . .
C13 C14 C12 121.6(3) . 2_547
C13 C14 H13 119.2 . .
C12 C14 H13 119.2 2_547 .
C2 N1 C8 105.7(3) . .
C2 N1 Ag1 123.7(2) . .
C8 N1 Ag1 129.2(2) . .
C2 N2 C3 107.5(3) . .
C2 N2 C9 129.0(3) . .
C3 N2 C9 123.3(3) . .
C11 O2 Ag1 106.5(2) . .
H1D O1W H1E 113(3) . .
H2D O2W H2E 111(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.118(3) .
Ag1 O2 2.173(2) .
C1 C2 1.482(5) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 N1 1.314(4) .
C2 N2 1.357(4) .
C3 C4 1.383(5) .
C3 C8 1.384(5) .
C3 N2 1.390(4) .
C4 C5 1.369(5) .
C4 H4 0.9300 .
C5 C6 1.389(6) .
C5 H5 0.9300 .
C6 C7 1.368(6) .
C6 H6 0.9300 .
C7 C8 1.384(5) .
C7 H7 0.9300 .
C8 N1 1.390(4) .
C9 N2 1.472(4) .
C9 C10 1.544(5) .
C9 H8A 0.9700 .
C9 H8B 0.9700 .
C10 C10 1.466(8) 2
C10 H9A 0.9700 .
C10 H9B 0.9700 .
C11 O1 1.243(4) .
C11 O2 1.267(4) .
C11 C12 1.496(5) .
C12 C13 1.388(4) .
C12 C14 1.391(5) 2_547
C13 C14 1.362(5) .
C13 H12 0.9300 .
C14 C12 1.391(5) 2_547
C14 H13 0.9300 .
O1W H1D 0.863(19) .
O1W H1E 0.871(19) .
O2W H2D 0.874(19) .
O2W H2E 0.876(19) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1E O1 0.871(19) 1.95(2) 2.809(4) 168(6) .
O1W H1D O2W 0.863(19) 2.05(3) 2.864(5) 156(6) 2_546
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
C8 C3 C4 C5 0.9(5) . .
N2 C3 C4 C5 178.9(4) . .
C3 C4 C5 C6 0.1(6) . .
C4 C5 C6 C7 -0.7(6) . .
C5 C6 C7 C8 0.2(6) . .
C6 C7 C8 C3 0.8(5) . .
C6 C7 C8 N1 178.8(3) . .
C4 C3 C8 C7 -1.4(5) . .
N2 C3 C8 C7 -179.9(3) . .
C4 C3 C8 N1 -179.8(3) . .
N2 C3 C8 N1 1.7(4) . .
N2 C9 C10 C10 72.9(6) . 2
O1 C11 C12 C13 178.1(3) . .
O2 C11 C12 C13 -1.9(5) . .
O1 C11 C12 C14 0.6(5) . 2_547
O2 C11 C12 C14 -179.5(3) . 2_547
C14 C12 C13 C14 -0.4(6) 2_547 .
C11 C12 C13 C14 -178.1(4) . .
C12 C13 C14 C12 0.4(6) . 2_547
N2 C2 N1 C8 0.1(4) . .
C1 C2 N1 C8 178.8(3) . .
N2 C2 N1 Ag1 167.5(2) . .
C1 C2 N1 Ag1 -13.7(5) . .
C7 C8 N1 C2 -179.3(3) . .
C3 C8 N1 C2 -1.1(4) . .
C7 C8 N1 Ag1 14.1(5) . .
C3 C8 N1 Ag1 -167.7(2) . .
N1 C2 N2 C3 1.0(4) . .
C1 C2 N2 C3 -177.8(3) . .
N1 C2 N2 C9 -174.4(3) . .
C1 C2 N2 C9 6.8(6) . .
C4 C3 N2 C2 -179.9(4) . .
C8 C3 N2 C2 -1.6(4) . .
C4 C3 N2 C9 -4.1(6) . .
C8 C3 N2 C9 174.1(3) . .
C10 C9 N2 C2 -106.2(5) . .
C10 C9 N2 C3 79.1(4) . .
O1 C11 O2 Ag1 1.0(4) . .
C12 C11 O2 Ag1 -178.9(3) . .
