#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/49/7214952.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_7214952
loop_
_publ_author_name
'Gao, Jia-Zhen'
'Yang, Jin'
'Liu, Ying-Ying'
'Ma, Jian-Fang'
_publ_section_title
;
 Ten new coordination polymers based on
 3-carboxy-1-(4′-carboxybenzyl)-2-oxidopyridinium and different
 N-donor ligands: syntheses, structures, and photoluminescent properties
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              8173
_journal_paper_doi               10.1039/c2ce25953b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C14 H11 N O6 Zn'
_chemical_formula_sum            'C14 H11 N O6 Zn'
_chemical_formula_weight         354.61
_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                 114.201(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7011(10)
_cell_length_b                   6.1430(3)
_cell_length_c                   16.0750(10)
_cell_measurement_reflns_used    873
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0423
_cell_measurement_theta_min      3.1608
_cell_volume                     1324.13(16)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4954
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    1.886
_exptl_absorpt_correction_T_max  0.8194
_exptl_absorpt_correction_T_min  0.7782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2322
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0384
_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)+(0.0382P)²+0.1097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                1877
_reflns_number_total             2322
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2ce25953b.txt
_cod_data_source_block           Compound-1
_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_cell_volume        1324.13(14)
_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7214952
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
Zn1 Zn 0.66823(3) 0.31389(6) 0.31346(3) 0.03033(17) Uani 1 1 d .
C1 C 0.4556(3) 0.4397(6) 0.6275(2) 0.0342(8) Uani 1 1 d .
C2 C 0.5535(3) 0.3888(6) 0.6243(2) 0.0323(8) Uani 1 1 d .
C3 C 0.6316(3) 0.5373(6) 0.6542(2) 0.0379(9) Uani 1 1 d .
H3 H 0.6230 0.6726 0.6759 0.045 Uiso 1 1 calc R
C4 C 0.7216(3) 0.4862(6) 0.6519(2) 0.0402(9) Uani 1 1 d .
H4 H 0.7730 0.5877 0.6721 0.048 Uiso 1 1 calc R
C5 C 0.7370(3) 0.2853(6) 0.6199(2) 0.0308(8) Uani 1 1 d .
C6 C 0.6588(3) 0.1388(6) 0.5905(3) 0.0461(10) Uani 1 1 d .
H6 H 0.6673 0.0035 0.5687 0.055 Uiso 1 1 calc R
C7 C 0.5692(3) 0.1891(6) 0.5929(3) 0.0446(10) Uani 1 1 d .
H7 H 0.5179 0.0871 0.5731 0.054 Uiso 1 1 calc R
C8 C 0.8355(3) 0.2270(6) 0.6187(2) 0.0382(9) Uani 1 1 d .
H8A H 0.8831 0.1959 0.6804 0.046 Uiso 1 1 calc R
H8B H 0.8279 0.0965 0.5825 0.046 Uiso 1 1 calc R
C9 C 0.9404(3) 0.5505(7) 0.6374(2) 0.0409(9) Uani 1 1 d .
H9 H 0.9649 0.5292 0.7001 0.049 Uiso 1 1 calc R
C10 C 0.9708(3) 0.7241(7) 0.6047(3) 0.0511(11) Uani 1 1 d .
H10 H 1.0166 0.8219 0.6441 0.061 Uiso 1 1 calc R
C11 C 0.9331(3) 0.7546(7) 0.5115(3) 0.0439(10) Uani 1 1 d .
H11 H 0.9527 0.8761 0.4886 0.053 Uiso 1 1 calc R
C12 C 0.8673(2) 0.6104(6) 0.4521(2) 0.0306(8) Uani 1 1 d .
C13 C 0.8345(2) 0.4276(5) 0.4866(2) 0.0277(7) Uani 1 1 d .
C14 C 0.8323(3) 0.6517(5) 0.3521(2) 0.0302(8) Uani 1 1 d .
N1 N 0.8743(2) 0.4059(5) 0.58029(18) 0.0327(7) Uani 1 1 d .
O1 O 0.45527(18) 0.5981(4) 0.67901(17) 0.0431(6) Uani 1 1 d .
O2 O 0.38113(19) 0.3299(4) 0.58185(18) 0.0434(7) Uani 1 1 d .
O3 O 0.77631(18) 0.2813(4) 0.44085(16) 0.0368(6) Uani 1 1 d .
O4 O 0.75340(17) 0.5604(4) 0.29646(15) 0.0381(6) Uani 1 1 d .
O5 O 0.88188(18) 0.7784(4) 0.32667(15) 0.0351(6) Uani 1 1 d .
O1W O 0.6453(2) -0.0194(4) 0.31584(17) 0.0405(6) Uani 1 1 d D
H1B H 0.685(2) -0.079(6) 0.293(2) 0.061 Uiso 1 1 d D
H1A H 0.644(3) -0.111(5) 0.359(2) 0.061 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
O1 Zn1 O3 109.30(10) 3_666 .
O1 Zn1 O4 116.04(11) 3_666 .
O3 Zn1 O4 86.51(9) . .
O1 Zn1 O5 99.89(10) 3_666 2_645
O3 Zn1 O5 150.56(10) . 2_645
O4 Zn1 O5 84.11(9) . 2_645
O1 Zn1 O1W 96.33(11) 3_666 .
O3 Zn1 O1W 87.12(10) . .
O4 Zn1 O1W 147.29(11) . .
O5 Zn1 O1W 85.89(10) 2_645 .
O2 C1 O1 124.1(3) . .
O2 C1 C2 119.7(3) . .
O1 C1 C2 116.2(3) . .
C7 C2 C3 118.2(3) . .
C7 C2 C1 120.3(3) . .
C3 C2 C1 121.5(3) . .
C4 C3 C2 120.6(3) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 121.2(3) . .
C3 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
C6 C5 C4 117.7(3) . .
C6 C5 C8 120.8(3) . .
C4 C5 C8 121.5(3) . .
C7 C6 C5 121.3(4) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C6 C7 C2 121.1(3) . .
C6 C7 H7 119.4 . .
C2 C7 H7 119.4 . .
N1 C8 C5 111.5(3) . .
N1 C8 H8A 109.3 . .
C5 C8 H8A 109.3 . .
N1 C8 H8B 109.3 . .
C5 C8 H8B 109.3 . .
H8A C8 H8B 108.0 . .
C10 C9 N1 121.0(3) . .
C10 C9 H9 119.5 . .
N1 C9 H9 119.5 . .
C9 C10 C11 118.8(4) . .
C9 C10 H10 120.6 . .
C11 C10 H10 120.6 . .
C12 C11 C10 121.6(4) . .
C12 C11 H11 119.2 . .
C10 C11 H11 119.2 . .
C11 C12 C13 119.6(3) . .
C11 C12 C14 118.3(3) . .
C13 C12 C14 122.1(3) . .
O3 C13 N1 116.9(3) . .
O3 C13 C12 126.8(3) . .
N1 C13 C12 116.2(3) . .
O5 C14 O4 122.3(3) . .
O5 C14 C12 118.0(3) . .
O4 C14 C12 119.7(3) . .
C9 N1 C13 122.7(3) . .
C9 N1 C8 119.6(3) . .
C13 N1 C8 117.5(3) . .
C1 O1 Zn1 120.2(2) . 3_666
C13 O3 Zn1 126.0(2) . .
C14 O4 Zn1 131.6(2) . .
C14 O5 Zn1 115.3(2) . 2_655
Zn1 O1W H1B 105(2) . .
Zn1 O1W H1A 133(2) . .
H1B O1W H1A 107(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.945(2) 3_666
Zn1 O3 2.023(2) .
Zn1 O4 2.053(2) .
Zn1 O5 2.075(2) 2_645
Zn1 O1W 2.078(3) .
C1 O2 1.239(4) .
C1 O1 1.279(4) .
C1 C2 1.495(5) .
C2 C7 1.381(5) .
C2 C3 1.389(5) .
C3 C4 1.374(5) .
C3 H3 0.9300 .
C4 C5 1.391(5) .
C4 H4 0.9300 .
C5 C6 1.382(5) .
C5 C8 1.498(5) .
C6 C7 1.370(5) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 N1 1.485(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.345(6) .
C9 N1 1.358(5) .
C9 H9 0.9300 .
C10 C11 1.380(5) .
C10 H10 0.9300 .
C11 C12 1.369(5) .
C11 H11 0.9300 .
C12 C13 1.421(5) .
C12 C14 1.495(5) .
C13 O3 1.251(4) .
C13 N1 1.381(4) .
C14 O5 1.244(4) .
C14 O4 1.269(4) .
O1 Zn1 1.945(2) 3_666
O5 Zn1 2.075(2) 2_655
O1W H1B 0.890(10) .
O1W H1A 0.899(10) .
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 H1A O2 0.899(10) 1.771(15) 2.649(4) 165(4) 3_656
O1W H1B O4 0.890(10) 2.16(3) 2.814(4) 130(3) 2_645
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
O2 C1 C2 C7 -18.3(5) . .
O1 C1 C2 C7 161.6(3) . .
O2 C1 C2 C3 163.1(3) . .
O1 C1 C2 C3 -17.0(5) . .
C7 C2 C3 C4 0.3(5) . .
C1 C2 C3 C4 179.0(3) . .
C2 C3 C4 C5 -0.1(6) . .
C3 C4 C5 C6 -0.1(5) . .
C3 C4 C5 C8 -178.9(3) . .
C4 C5 C6 C7 -0.1(6) . .
C8 C5 C6 C7 178.8(4) . .
C5 C6 C7 C2 0.4(6) . .
C3 C2 C7 C6 -0.5(6) . .
C1 C2 C7 C6 -179.2(4) . .
C6 C5 C8 N1 134.5(4) . .
C4 C5 C8 N1 -46.7(4) . .
N1 C9 C10 C11 0.6(6) . .
C9 C10 C11 C12 -1.4(6) . .
C10 C11 C12 C13 1.8(6) . .
C10 C11 C12 C14 -178.2(4) . .
C11 C12 C13 O3 -178.8(3) . .
C14 C12 C13 O3 1.2(5) . .
C11 C12 C13 N1 -1.4(5) . .
C14 C12 C13 N1 178.6(3) . .
C11 C12 C14 O5 18.1(5) . .
C13 C12 C14 O5 -161.9(3) . .
C11 C12 C14 O4 -161.0(3) . .
C13 C12 C14 O4 19.1(5) . .
C10 C9 N1 C13 -0.2(6) . .
C10 C9 N1 C8 -174.7(4) . .
O3 C13 N1 C9 178.3(3) . .
C12 C13 N1 C9 0.6(5) . .
O3 C13 N1 C8 -7.2(4) . .
C12 C13 N1 C8 175.1(3) . .
C5 C8 N1 C9 95.7(4) . .
C5 C8 N1 C13 -79.0(4) . .
O2 C1 O1 Zn1 -1.9(5) . 3_666
C2 C1 O1 Zn1 178.2(2) . 3_666
N1 C13 O3 Zn1 154.9(2) . .
C12 C13 O3 Zn1 -27.7(5) . .
O1 Zn1 O3 C13 -90.1(3) 3_666 .
O4 Zn1 O3 C13 26.3(3) . .
O5 Zn1 O3 C13 97.8(3) 2_645 .
O1W Zn1 O3 C13 174.2(3) . .
O5 C14 O4 Zn1 169.5(2) . .
C12 C14 O4 Zn1 -11.5(5) . .
O1 Zn1 O4 C14 102.8(3) 3_666 .
O3 Zn1 O4 C14 -7.0(3) . .
O5 Zn1 O4 C14 -159.0(3) 2_645 .
O1W Zn1 O4 C14 -86.1(3) . .
O4 C14 O5 Zn1 -3.9(4) . 2_655
C12 C14 O5 Zn1 177.1(2) . 2_655
