#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/53/7215380.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_7215380
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 H15 N2 O5 Zn'
_chemical_formula_weight         356.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 90.088(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8685(3)
_cell_length_b                   16.3185(4)
_cell_length_c                   8.5098(2)
_cell_measurement_reflns_used    3244
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      4.2
_cell_volume                     1509.28(7)
_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 0.953
_diffrn_measured_fraction_theta_max 0.794
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5345
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         29.20
_diffrn_reflns_theta_min         4.19
_exptl_absorpt_coefficient_mu    1.652
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.434
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3243
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0607
_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)+(0.1397P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.1971
_reflns_number_gt                2269
_reflns_number_total             3243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00990c.txt
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7215380
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Zn1 Zn 0.40139(4) 0.09471(3) 0.52375(6) 0.0224(2) Uani 1 1 d D
C1 C 0.2518(8) -0.0562(5) 0.2771(11) 0.074(2) Uani 1 1 d .
H1A H 0.2815 -0.0445 0.1733 0.110 Uiso 1 1 calc R
H1B H 0.2044 -0.1058 0.2752 0.110 Uiso 1 1 calc R
H1C H 0.3204 -0.0627 0.3473 0.110 Uiso 1 1 calc R
C2 C 0.1755(6) 0.0106(4) 0.3306(8) 0.0529(16) Uani 1 1 d .
C3 C 0.1150(6) 0.1295(5) 0.4301(9) 0.0545(17) Uani 1 1 d .
C4 C 0.0124(7) 0.0933(5) 0.3619(8) 0.0563(18) Uani 1 1 d .
C5 C -0.1020(7) 0.1273(7) 0.3660(11) 0.076(2) Uani 1 1 d .
H5 H -0.1702 0.1023 0.3204 0.092 Uiso 1 1 calc R
C6 C -0.1096(9) 0.2039(7) 0.4451(12) 0.087(3) Uani 1 1 d .
H6 H -0.1857 0.2296 0.4537 0.105 Uiso 1 1 calc R
C7 C -0.0084(9) 0.2409(7) 0.5090(11) 0.087(3) Uani 1 1 d .
H7 H -0.0166 0.2921 0.5557 0.104 Uiso 1 1 calc R
C8 C 0.1049(8) 0.2042(6) 0.5057(10) 0.074(2) Uani 1 1 d .
H8 H 0.1729 0.2287 0.5527 0.089 Uiso 1 1 calc R
C9 C -0.0243(7) -0.0390(6) 0.2155(9) 0.068(2) Uani 1 1 d .
H9A H -0.1006 -0.0463 0.2729 0.082 Uiso 1 1 calc R
H9B H 0.0164 -0.0918 0.2090 0.082 Uiso 1 1 calc R
C10 C -0.0531(10) -0.0075(8) 0.0476(10) 0.098(4) Uani 1 1 d .
H10A H -0.1047 -0.0475 -0.0051 0.118 Uiso 1 1 calc R
H10B H -0.0998 0.0429 0.0560 0.118 Uiso 1 1 calc R
C11 C 0.4316(7) -0.0489(4) 0.7837(8) 0.0529(16) Uani 1 1 d .
C12 C 0.4965(10) -0.1238(6) 0.8474(12) 0.090(3) Uani 1 1 d .
H12 H 0.5759 -0.1377 0.8165 0.107 Uiso 1 1 calc R
C13 C 0.4312(9) -0.1705(6) 0.9543(15) 0.112(4) Uani 1 1 d .
H13 H 0.3583 -0.1539 1.0017 0.134 Uiso 1 1 calc R
C14 C 0.4941(8) -0.2532(5) 0.9849(11) 0.069(2) Uani 1 1 d .
N1 N 0.0540(5) 0.0183(4) 0.2992(7) 0.0578(15) Uani 1 1 d .
N2 N 0.2163(5) 0.0769(4) 0.4113(7) 0.0573(15) Uani 1 1 d .
O1 O 0.4667(5) -0.0216(3) 0.6515(6) 0.0625(13) Uani 1 1 d .
O2 O 0.3502(6) -0.0167(4) 0.8637(8) 0.092(2) Uani 1 1 d .
O3 O 0.5979(6) -0.2577(4) 1.0529(8) 0.0786(16) Uani 1 1 d .
O4 O 0.4414(6) -0.3171(4) 0.9316(9) 0.0886(19) Uani 1 1 d .
O1W O 0.3091(6) 0.1349(4) 0.7583(7) 0.0733(15) Uani 1 1 d D
H1F H 0.330(8) 0.098(3) 0.835(3) 0.110 Uiso 1 1 d D
H1E H 0.333(9) 0.181(3) 0.811(9) 0.110 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'
Zn Zn 0.2839 1.4301 '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 Zn1 O4 146.0(2) . 2_656
N2 Zn1 O1 111.7(2) . .
O4 Zn1 O1 102.3(2) 2_656 .
N2 Zn1 O1W 90.9(2) . .
O4 Zn1 O1W 90.2(2) 2_656 .
O1 Zn1 O1W 87.73(19) . .
N2 Zn1 O1 102.0(2) . 3_656
O4 Zn1 O1 88.2(2) 2_656 3_656
O1 Zn1 O1 72.40(19) . 3_656
O1W Zn1 O1 159.2(2) . 3_656
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 110.2(6) . .
N1 C2 C1 124.7(7) . .
N2 C2 C1 125.0(7) . .
C8 C3 C4 120.4(7) . .
C8 C3 N2 130.9(7) . .
C4 C3 N2 108.7(7) . .
C5 C4 C3 123.2(8) . .
C5 C4 N1 131.1(8) . .
C3 C4 N1 105.7(6) . .
C4 C5 C6 115.1(9) . .
C4 C5 H5 122.5 . .
C6 C5 H5 122.5 . .
C7 C6 C5 122.0(9) . .
C7 C6 H6 119.0 . .
C5 C6 H6 119.0 . .
C6 C7 C8 121.4(10) . .
C6 C7 H7 119.3 . .
C8 C7 H7 119.3 . .
C7 C8 C3 117.8(9) . .
C7 C8 H8 121.1 . .
C3 C8 H8 121.1 . .
N1 C9 C10 110.9(7) . .
N1 C9 H9A 109.5 . .
C10 C9 H9A 109.5 . .
N1 C9 H9B 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 108.1 . .
C10 C10 C9 114.6(12) 3 .
C10 C10 H10A 108.6 3 .
C9 C10 H10A 108.6 . .
C10 C10 H10B 108.6 3 .
C9 C10 H10B 108.6 . .
H10A C10 H10B 107.6 . .
O2 C11 O1 123.8(7) . .
O2 C11 C12 118.8(6) . .
O1 C11 C12 117.4(6) . .
C13 C12 C11 116.2(8) . .
C13 C12 H12 121.9 . .
C11 C12 H12 121.9 . .
C12 C13 C14 111.5(7) . .
C12 C13 H13 124.2 . .
C14 C13 H13 124.2 . .
O3 C14 O4 121.0(8) . .
O3 C14 C13 121.5(9) . .
O4 C14 C13 117.4(9) . .
C2 N1 C4 108.6(6) . .
C2 N1 C9 127.6(7) . .
C4 N1 C9 123.8(6) . .
C2 N2 C3 106.8(6) . .
C2 N2 Zn1 127.7(5) . .
C3 N2 Zn1 125.0(5) . .
C11 O1 Zn1 128.0(4) . .
C11 O1 Zn1 124.0(5) . 3_656
Zn1 O1 Zn1 107.60(19) . 3_656
C14 O4 Zn1 97.0(5) . 2_646
Zn1 O1W H1F 109(4) . .
Zn1 O1W H1E 122(6) . .
H1F O1W H1E 97(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N2 2.246(6) .
Zn1 O4 2.266(6) 2_656
Zn1 O1 2.299(5) .
Zn1 O1W 2.329(6) .
Zn1 O1 2.389(5) 3_656
C1 C2 1.444(10) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 N1 1.352(9) .
C2 N2 1.355(9) .
C3 C8 1.382(12) .
C3 C4 1.389(11) .
C3 N2 1.406(9) .
C4 C5 1.363(11) .
C4 N1 1.410(10) .
C5 C6 1.422(14) .
C5 H5 0.9300 .
C6 C7 1.367(14) .
C6 H6 0.9300 .
C7 C8 1.370(12) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 N1 1.451(9) .
C9 C10 1.549(12) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C10 1.433(18) 3
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 O2 1.234(9) .
C11 O1 1.270(8) .
C11 C12 1.511(11) .
C12 C13 1.384(12) .
C12 H12 0.9300 .
C13 C14 1.535(11) .
C13 H13 0.9300 .
C14 O3 1.269(10) .
C14 O4 1.273(11) .
O1 Zn1 2.389(5) 3_656
O4 Zn1 2.266(6) 2_646
O1W H1F 0.92(2) .
O1W H1E 0.92(2) .
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 H1F O2 0.92(2) 1.90(5) 2.669(8) 140(6) .
O1W H1E O3 0.92(2) 1.86(3) 2.759(9) 166(8) 3_657
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 -0.6(12) . .
N2 C3 C4 C5 177.1(7) . .
C8 C3 C4 N1 -178.8(7) . .
N2 C3 C4 N1 -1.0(8) . .
C3 C4 C5 C6 0.4(12) . .
N1 C4 C5 C6 177.9(8) . .
C4 C5 C6 C7 1.4(14) . .
C5 C6 C7 C8 -2.8(15) . .
C6 C7 C8 C3 2.4(14) . .
C4 C3 C8 C7 -0.7(12) . .
N2 C3 C8 C7 -178.0(8) . .
N1 C9 C10 C10 57.7(16) . 3
O2 C11 C12 C13 25.6(15) . .
O1 C11 C12 C13 -156.1(10) . .
C11 C12 C13 C14 168.3(10) . .
C12 C13 C14 O3 66.4(14) . .
C12 C13 C14 O4 -109.8(11) . .
N2 C2 N1 C4 0.1(8) . .
C1 C2 N1 C4 -176.4(7) . .
N2 C2 N1 C9 -180.0(6) . .
C1 C2 N1 C9 3.5(12) . .
C5 C4 N1 C2 -177.4(8) . .
C3 C4 N1 C2 0.5(8) . .
C5 C4 N1 C9 2.7(12) . .
C3 C4 N1 C9 -179.4(6) . .
C10 C9 N1 C2 -105.0(10) . .
C10 C9 N1 C4 74.9(9) . .
N1 C2 N2 C3 -0.7(8) . .
C1 C2 N2 C3 175.8(7) . .
N1 C2 N2 Zn1 171.8(5) . .
C1 C2 N2 Zn1 -11.7(11) . .
C8 C3 N2 C2 178.5(8) . .
C4 C3 N2 C2 1.1(8) . .
C8 C3 N2 Zn1 5.7(12) . .
C4 C3 N2 Zn1 -171.7(5) . .
O4 Zn1 N2 C2 138.4(6) 2_656 .
O1 Zn1 N2 C2 -42.2(6) . .
O1W Zn1 N2 C2 -130.1(6) . .
O1 Zn1 N2 C2 33.5(6) 3_656 .
O4 Zn1 N2 C3 -50.4(8) 2_656 .
O1 Zn1 N2 C3 129.1(6) . .
O1W Zn1 N2 C3 41.2(6) . .
O1 Zn1 N2 C3 -155.3(6) 3_656 .
O2 C11 O1 Zn1 2.8(11) . .
C12 C11 O1 Zn1 -175.4(7) . .
O2 C11 O1 Zn1 -169.2(6) . 3_656
C12 C11 O1 Zn1 12.6(10) . 3_656
N2 Zn1 O1 C11 -76.9(6) . .
O4 Zn1 O1 C11 102.8(6) 2_656 .
O1W Zn1 O1 C11 13.2(6) . .
O1 Zn1 O1 C11 -173.1(7) 3_656 .
N2 Zn1 O1 Zn1 96.2(2) . 3_656
O4 Zn1 O1 Zn1 -84.1(3) 2_656 3_656
O1W Zn1 O1 Zn1 -173.8(2) . 3_656
O1 Zn1 O1 Zn1 0.0 3_656 3_656
O3 C14 O4 Zn1 -6.8(9) . 2_646
C13 C14 O4 Zn1 169.5(6) . 2_646
