#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/09/7220967.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_7220967
loop_
_publ_author_name
'Li, Hai-Yang'
'Cao, Li-Hui'
'Wei, Yong-Li'
'Xu, Hong'
'Zang, Shuang-Quan'
_publ_section_title
;
 Construction of a series of metal--organic frameworks based on novel
 flexible ligand 4-carboxy-1-(3,5-dicarboxy-benzyl)-pyridinium chloride
 and selective d-block metal ions: crystal structures and
 photoluminescence
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              6297
_journal_paper_doi               10.1039/C5CE01008J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C20 H13 N2 O6 Zn, 2(H2 O)'
_chemical_formula_sum            'C20 H17 N2 O8 Zn'
_chemical_formula_weight         478.73
_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
_audit_update_record
;
2015-06-29 deposited with the CCDC.
2015-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 119.424(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7220(4)
_cell_length_b                   15.3650(5)
_cell_length_c                   12.7229(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1995.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8032
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96253
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0486P)²+2.7489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                2702
_reflns_number_total             3507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01008j2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7220965--7220971.cif.'
_cod_original_cell_volume        1995.92(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7220967
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 0.82686(4) 0.88186(3) 0.81275(4) 0.03845(17) Uani 1 1 d .
O1 O 0.7009(3) 0.7953(2) 0.7097(3) 0.0629(9) Uani 1 1 d .
O2 O 0.6446(4) 0.7751(3) 0.8490(3) 0.0849(13) Uani 1 1 d .
O3 O 0.3511(6) 0.5181(4) 0.7917(4) 0.184(3) Uani 1 1 d .
O4 O 0.2242(3) 0.4729(2) 0.6126(3) 0.0567(8) Uani 1 1 d .
O5 O 0.0356(4) 0.7574(3) -0.1549(3) 0.0910(14) Uani 1 1 d .
O6 O -0.0292(3) 0.8296(2) -0.0435(2) 0.0576(8) Uani 1 1 d .
N1 N 0.3249(3) 0.6447(2) 0.2561(3) 0.0411(8) Uani 1 1 d .
N2 N 0.8884(3) 0.9267(2) 0.6976(3) 0.0411(8) Uani 1 1 d .
C1 C 0.6341(4) 0.7589(3) 0.7507(4) 0.0477(10) Uani 1 1 d .
C2 C 0.5370(4) 0.6920(3) 0.6696(3) 0.0406(9) Uani 1 1 d .
C3 C 0.5185(4) 0.6767(3) 0.5544(4) 0.0431(10) Uani 1 1 d .
H3 H 0.5652 0.7092 0.5266 0.052 Uiso 1 1 calc R
C4 C 0.4314(4) 0.6135(3) 0.4804(3) 0.0422(9) Uani 1 1 d .
C5 C 0.3786(4) 0.5797(3) 0.6365(4) 0.0434(10) Uani 1 1 d .
C6 C 0.4674(4) 0.6426(3) 0.7100(4) 0.0448(10) Uani 1 1 d .
H6 H 0.4803 0.6515 0.7874 0.054 Uiso 1 1 calc R
C7 C 0.3594(4) 0.5661(3) 0.5211(3) 0.0434(10) Uani 1 1 d .
H7 H 0.2983 0.5253 0.4708 0.052 Uiso 1 1 calc R
C8 C 0.4228(4) 0.5921(3) 0.3614(4) 0.0505(11) Uani 1 1 d .
H8A H 0.5085 0.6006 0.3690 0.061 Uiso 1 1 calc R
H8B H 0.4007 0.5310 0.3442 0.061 Uiso 1 1 calc R
C9 C 0.3237(4) 0.6331(3) 0.1512(4) 0.0481(11) Uani 1 1 d .
H9 H 0.3838 0.5956 0.1474 0.058 Uiso 1 1 calc R
C10 C 0.2406(4) 0.6992(3) 0.2635(4) 0.0499(11) Uani 1 1 d .
H10 H 0.2430 0.7068 0.3370 0.060 Uiso 1 1 calc R
C11 C 0.1503(4) 0.7443(3) 0.1638(4) 0.0502(11) Uani 1 1 d .
H11 H 0.0929 0.7829 0.1702 0.060 Uiso 1 1 calc R
C12 C 0.1455(4) 0.7319(3) 0.0552(4) 0.0426(10) Uani 1 1 d .
C13 C 0.2349(4) 0.6760(3) 0.0499(4) 0.0479(11) Uani 1 1 d .
H13 H 0.2345 0.6675 -0.0226 0.057 Uiso 1 1 calc R
C14 C 0.3127(5) 0.5213(3) 0.6850(4) 0.0623(13) Uani 1 1 d .
C15 C 0.0425(4) 0.7767(3) -0.0593(4) 0.0501(11) Uani 1 1 d .
C17 C 0.9794(5) 0.9883(3) 0.7309(4) 0.0596(13) Uani 1 1 d .
H17 H 1.0137 1.0122 0.8077 0.072 Uiso 1 1 calc R
C18 C 0.8410(5) 0.8942(3) 0.5874(4) 0.0568(12) Uani 1 1 d .
H18 H 0.7765 0.8516 0.5625 0.068 Uiso 1 1 calc R
C19 C 1.0245(5) 1.0179(3) 0.6562(4) 0.0625(14) Uani 1 1 d .
H19 H 1.0885 1.0610 0.6832 0.075 Uiso 1 1 calc R
C20 C 0.9758(4) 0.9844(3) 0.5414(3) 0.0423(9) Uani 1 1 d .
C21 C 0.8819(5) 0.9199(3) 0.5081(4) 0.0550(12) Uani 1 1 d .
H21 H 0.8468 0.8942 0.4323 0.066 Uiso 1 1 calc R
O1W O 0.4531(6) 0.8867(5) 0.4921(6) 0.178(3) Uani 1 1 d .
H2 H 0.4738 0.9333 0.5316 0.267 Uiso 1 1 d R
H4 H 0.4589 0.8916 0.4387 0.267 Uiso 1 1 d R
O2W O 0.8242(5) 0.8589(3) 0.1193(4) 0.0930(14) Uani 1 1 d .
H1 H 0.7696 0.8335 0.0546 0.140 Uiso 1 1 d R
H25 H 0.855(10) 0.813(7) 0.164(9) 0.21(5) Uiso 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 0.0033 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 O4 120.60(14) . 2_656
O1 Zn1 O6 111.83(15) . 1_656
O4 Zn1 O6 99.81(13) 2_656 1_656
O1 Zn1 N2 99.52(13) . .
O4 Zn1 N2 114.19(13) 2_656 .
O6 Zn1 N2 111.32(13) 1_656 .
C1 O1 Zn1 116.3(3) . .
C14 O4 Zn1 114.4(3) . 2_646
C15 O6 Zn1 117.1(3) . 1_454
C10 N1 C9 120.5(3) . .
C10 N1 C8 122.9(3) . .
C9 N1 C8 116.6(3) . .
C18 N2 C17 117.3(3) . .
C18 N2 Zn1 121.2(3) . .
C17 N2 Zn1 121.4(3) . .
O2 C1 O1 124.2(4) . .
O2 C1 C2 120.3(4) . .
O1 C1 C2 115.6(4) . .
C6 C2 C3 118.9(4) . .
C6 C2 C1 120.3(4) . .
C3 C2 C1 120.8(4) . .
C4 C3 C2 120.9(4) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C3 C4 C7 119.5(4) . .
C3 C4 C8 119.9(4) . .
C7 C4 C8 120.5(4) . .
C6 C5 C7 119.6(4) . .
C6 C5 C14 120.3(4) . .
C7 C5 C14 119.8(4) . .
C5 C6 C2 120.9(4) . .
C5 C6 H6 119.6 . .
C2 C6 H6 119.6 . .
C5 C7 C4 120.1(4) . .
C5 C7 H7 119.9 . .
C4 C7 H7 119.9 . .
N1 C8 C4 115.2(3) . .
N1 C8 H8A 108.5 . .
C4 C8 H8A 108.5 . .
N1 C8 H8B 108.5 . .
C4 C8 H8B 108.5 . .
H8A C8 H8B 107.5 . .
N1 C9 C13 120.5(4) . .
N1 C9 H9 119.8 . .
C13 C9 H9 119.8 . .
N1 C10 C11 120.9(4) . .
N1 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C10 C11 C12 119.5(4) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C11 C12 C13 118.6(4) . .
C11 C12 C15 121.5(4) . .
C13 C12 C15 119.8(4) . .
C9 C13 C12 119.9(4) . .
C9 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
O3 C14 O4 121.8(4) . .
O3 C14 C5 120.4(4) . .
O4 C14 C5 117.6(4) . .
O5 C15 O6 126.8(4) . .
O5 C15 C12 118.6(4) . .
O6 C15 C12 114.6(4) . .
N2 C17 C19 122.4(4) . .
N2 C17 H17 118.8 . .
C19 C17 H17 118.8 . .
N2 C18 C21 123.6(4) . .
N2 C18 H18 118.2 . .
C21 C18 H18 118.2 . .
C20 C19 C17 120.6(4) . .
C20 C19 H19 119.7 . .
C17 C19 H19 119.7 . .
C19 C20 C21 116.4(4) . .
C19 C20 C20 121.5(5) . 3_776
C21 C20 C20 122.1(5) . 3_776
C18 C21 C20 119.6(4) . .
C18 C21 H21 120.2 . .
C20 C21 H21 120.2 . .
H2 O1W H4 110.0 . .
H1 O2W H25 97.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.940(3) .
Zn1 O4 1.944(3) 2_656
Zn1 O6 1.951(3) 1_656
Zn1 N2 2.045(3) .
O1 C1 1.266(5) .
O2 C1 1.220(5) .
O3 C14 1.203(5) .
O4 C14 1.240(5) .
O4 Zn1 1.944(3) 2_646
O5 C15 1.216(5) .
O6 C15 1.254(5) .
O6 Zn1 1.951(3) 1_454
N1 C10 1.333(5) .
N1 C9 1.339(5) .
N1 C8 1.502(5) .
N2 C18 1.326(5) .
N2 C17 1.330(5) .
C1 C2 1.505(6) .
C2 C6 1.385(5) .
C2 C3 1.393(5) .
C3 C4 1.388(6) .
C3 H3 0.9300 .
C4 C7 1.393(6) .
C4 C8 1.503(5) .
C5 C6 1.392(6) .
C5 C7 1.388(5) .
C5 C14 1.500(6) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C13 1.363(6) .
C9 H9 0.9300 .
C10 C11 1.374(6) .
C10 H10 0.9300 .
C11 C12 1.368(5) .
C11 H11 0.9300 .
C12 C13 1.383(6) .
C12 C15 1.525(6) .
C13 H13 0.9300 .
C17 C19 1.373(6) .
C17 H17 0.9300 .
C18 C21 1.371(5) .
C18 H18 0.9300 .
C19 C20 1.380(6) .
C19 H19 0.9300 .
C20 C21 1.384(6) .
C20 C20 1.500(7) 3_776
C21 H21 0.9300 .
O1W H2 0.8392 .
O1W H4 0.7199 .
O2W H1 0.8499 .
O2W H25 0.87(10) .
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
O4 Zn1 O1 C1 -48.5(4) 2_656 .
O6 Zn1 O1 C1 68.2(4) 1_656 .
N2 Zn1 O1 C1 -174.1(3) . .
O1 Zn1 N2 C18 -0.5(4) . .
O4 Zn1 N2 C18 -130.4(3) 2_656 .
O6 Zn1 N2 C18 117.5(3) 1_656 .
O1 Zn1 N2 C17 -179.2(4) . .
O4 Zn1 N2 C17 50.9(4) 2_656 .
O6 Zn1 N2 C17 -61.1(4) 1_656 .
Zn1 O1 C1 O2 0.1(6) . .
Zn1 O1 C1 C2 180.0(3) . .
O2 C1 C2 C6 -6.0(7) . .
O1 C1 C2 C6 174.1(4) . .
O2 C1 C2 C3 176.1(4) . .
O1 C1 C2 C3 -3.8(6) . .
C6 C2 C3 C4 0.4(6) . .
C1 C2 C3 C4 178.4(4) . .
C2 C3 C4 C7 1.4(6) . .
C2 C3 C4 C8 -174.0(4) . .
C7 C5 C6 C2 0.1(6) . .
C14 C5 C6 C2 174.6(4) . .
C3 C2 C6 C5 -1.2(6) . .
C1 C2 C6 C5 -179.1(4) . .
C6 C5 C7 C4 1.8(6) . .
C14 C5 C7 C4 -172.8(4) . .
C3 C4 C7 C5 -2.5(6) . .
C8 C4 C7 C5 172.9(4) . .
C10 N1 C8 C4 -7.5(6) . .
C9 N1 C8 C4 173.8(4) . .
C3 C4 C8 N1 -90.2(5) . .
C7 C4 C8 N1 94.4(5) . .
C10 N1 C9 C13 -1.0(6) . .
C8 N1 C9 C13 177.7(4) . .
C9 N1 C10 C11 0.4(7) . .
C8 N1 C10 C11 -178.2(4) . .
N1 C10 C11 C12 1.1(7) . .
C10 C11 C12 C13 -1.9(7) . .
C10 C11 C12 C15 176.8(4) . .
N1 C9 C13 C12 0.1(7) . .
C11 C12 C13 C9 1.3(7) . .
C15 C12 C13 C9 -177.4(4) . .
Zn1 O4 C14 O3 -8.7(8) 2_646 .
Zn1 O4 C14 C5 166.5(3) 2_646 .
C6 C5 C14 O3 -12.4(9) . .
C7 C5 C14 O3 162.2(6) . .
C6 C5 C14 O4 172.4(4) . .
C7 C5 C14 O4 -13.1(7) . .
Zn1 O6 C15 O5 3.7(7) 1_454 .
Zn1 O6 C15 C12 -174.8(3) 1_454 .
C11 C12 C15 O5 -173.6(5) . .
C13 C12 C15 O5 5.0(7) . .
C11 C12 C15 O6 5.0(6) . .
C13 C12 C15 O6 -176.4(4) . .
C18 N2 C17 C19 -0.3(7) . .
Zn1 N2 C17 C19 178.4(4) . .
C17 N2 C18 C21 0.9(7) . .
Zn1 N2 C18 C21 -177.8(4) . .
N2 C17 C19 C20 0.2(8) . .
C17 C19 C20 C21 -0.7(7) . .
C17 C19 C20 C20 -179.7(5) . 3_776
N2 C18 C21 C20 -1.3(8) . .
C19 C20 C21 C18 1.2(7) . .
C20 C20 C21 C18 -179.8(5) 3_776 .
