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#$Date: 2016-08-07 11:19:12 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185211 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/51/7225164.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_7225164
loop_
_publ_author_name
'Cheng, Hong-Jian'
'Tang, Xiao-Yan'
'Yuan, Rong-Xin'
'Lang, Jian-Ping'
_publ_section_title
;
 Structural diversity of Zn(ii) coordination polymers based on
 bis-imidazolyl ligands and 5-R-1,3-benzenedicarboxylate and their
 photocatalytic properties
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              4851
_journal_paper_doi               10.1039/C6CE00768F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C26 H21 N5 O5 Zn'
_chemical_formula_sum            'C26 H21 N5 O5 Zn'
_chemical_formula_weight         548.85
_chemical_name_systematic        {[Zn(1,3-BDC)(abimb)]?H2O}n
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-14 deposited with the CCDC.
2016-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.81(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3081(19)
_cell_length_b                   14.100(3)
_cell_length_c                   18.227(4)
_cell_measurement_reflns_used    7373
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.1005
_cell_volume                     2375.3(9)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL-2014/7
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22621
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         3.101
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0527P)²+8.6694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1505
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3523
_reflns_number_total             4332
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00768f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7225164--7225165.cif.'
_cod_original_cell_volume        2375.3(8)
_cod_database_code               7225164
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.737
_shelx_estimated_absorpt_t_max   0.812
_exptl_absorpt_special_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.10625(6) 0.36260(4) 0.61616(3) 0.03275(19) Uani 1 1 d . .
O1 O 0.1509(4) 0.3180(3) 0.51827(18) 0.0448(9) Uani 1 1 d . .
O2 O 0.3247(4) 0.4237(3) 0.5455(2) 0.0522(10) Uani 1 1 d . .
O3 O 0.2241(5) 0.2122(3) 0.18884(19) 0.0552(10) Uani 1 1 d . .
O4 O 0.1163(5) 0.1470(3) 0.2778(2) 0.0616(11) Uani 1 1 d . .
O5 O 0.9456(6) 0.9873(4) 0.6015(3) 0.0944(17) Uani 1 1 d . .
H5D H 0.9178 0.9475 0.6319 0.142 Uiso 1 1 d R U
H5E H 0.8996 0.9696 0.5608 0.142 Uiso 1 1 d R U
N1 N 0.0834(5) 0.5005(3) 0.6403(2) 0.0365(9) Uani 1 1 d . .
N2 N 0.1255(5) 0.6531(3) 0.6532(2) 0.0372(10) Uani 1 1 d . .
N3 N 0.2194(6) 1.0906(4) 0.5495(4) 0.0820(19) Uani 1 1 d . .
H3B H 0.1894 1.1423 0.5266 0.098 Uiso 1 1 calc R U
H3C H 0.1596 1.0438 0.5531 0.098 Uiso 1 1 calc R U
N4 N 0.6919(4) 1.2360(3) 0.6037(2) 0.0354(9) Uani 1 1 d . .
N5 N 0.8940(4) 1.3196(3) 0.6070(2) 0.0379(10) Uani 1 1 d . .
C1 C 0.0158(5) 0.5342(3) 0.6991(3) 0.0388(11) Uani 1 1 d . .
H1A H -0.0393 0.4975 0.7286 0.047 Uiso 1 1 calc R U
C2 C 0.0416(5) 0.6274(3) 0.7072(3) 0.0381(11) Uani 1 1 d . .
H2A H 0.0087 0.6675 0.7429 0.046 Uiso 1 1 calc R U
C3 C 0.1480(6) 0.5744(3) 0.6146(3) 0.0401(12) Uani 1 1 d . .
H3A H 0.2027 0.5724 0.5744 0.048 Uiso 1 1 calc R U
C4 C 0.1879(6) 0.7446(3) 0.6437(3) 0.0398(12) Uani 1 1 d . .
C5 C 0.2424(7) 0.7946(4) 0.7049(3) 0.0550(16) Uani 1 1 d . .
H5A H 0.2327 0.7713 0.7523 0.066 Uiso 1 1 calc R U
C6 C 0.3124(7) 0.8802(4) 0.6965(3) 0.0535(15) Uani 1 1 d . .
H6A H 0.3500 0.9144 0.7387 0.064 Uiso 1 1 calc R U
C7 C 0.3277(6) 0.9158(3) 0.6274(3) 0.0420(12) Uani 1 1 d . .
C8 C 0.2616(9) 0.8674(4) 0.5679(3) 0.071(2) Uani 1 1 d . .
H8A H 0.2640 0.8926 0.5203 0.085 Uiso 1 1 calc R U
C9 C 0.1904(9) 0.7813(4) 0.5759(3) 0.071(2) Uani 1 1 d . .
H9A H 0.1447 0.7494 0.5342 0.085 Uiso 1 1 calc R U
C10 C 0.4174(6) 1.0016(3) 0.6195(3) 0.0395(12) Uani 1 1 d . .
C11 C 0.3656(6) 1.0824(4) 0.5811(3) 0.0514(15) Uani 1 1 d . .
C12 C 0.4586(6) 1.1581(4) 0.5745(3) 0.0529(15) Uani 1 1 d . .
H12A H 0.4257 1.2116 0.5466 0.064 Uiso 1 1 calc R U
C13 C 0.5982(5) 1.1555(3) 0.6087(3) 0.0351(11) Uani 1 1 d . .
C14 C 0.6488(6) 1.0788(4) 0.6508(3) 0.0470(14) Uani 1 1 d . .
H14A H 0.7427 1.0786 0.6763 0.056 Uiso 1 1 calc R U
C15 C 0.5577(6) 1.0022(4) 0.6545(3) 0.0496(14) Uani 1 1 d . .
H15A H 0.5921 0.9486 0.6818 0.060 Uiso 1 1 calc R U
C16 C 0.6523(6) 1.3294(4) 0.5946(3) 0.0445(13) Uani 1 1 d . .
H16A H 0.5576 1.3538 0.5880 0.053 Uiso 1 1 calc R U
C17 C 0.7762(6) 1.3791(3) 0.5969(3) 0.0432(13) Uani 1 1 d . .
H17A H 0.7815 1.4454 0.5922 0.052 Uiso 1 1 calc R U
C18 C 0.8382(5) 1.2334(3) 0.6104(2) 0.0338(11) Uani 1 1 d . .
H18A H 0.8934 1.1775 0.6166 0.041 Uiso 1 1 calc R U
C19 C 0.2618(5) 0.3651(3) 0.5026(3) 0.0353(11) Uani 1 1 d . .
C20 C 0.2033(6) 0.2031(4) 0.2562(3) 0.0421(12) Uani 1 1 d . .
C21 C 0.3133(5) 0.3473(3) 0.4291(2) 0.0332(10) Uani 1 1 d . .
C22 C 0.2469(5) 0.2795(3) 0.3807(3) 0.0356(11) Uani 1 1 d . .
H22A H 0.1741 0.2405 0.3959 0.043 Uiso 1 1 calc R U
C23 C 0.2875(5) 0.2692(4) 0.3104(3) 0.0366(11) Uani 1 1 d . .
C24 C 0.3979(6) 0.3244(4) 0.2889(3) 0.0494(14) Uani 1 1 d . .
H24A H 0.4260 0.3177 0.2413 0.059 Uiso 1 1 calc R U
C25 C 0.4666(6) 0.3896(5) 0.3376(3) 0.0560(16) Uani 1 1 d . .
H25A H 0.5422 0.4266 0.3231 0.067 Uiso 1 1 calc R U
C26 C 0.4257(6) 0.4010(4) 0.4074(3) 0.0450(13) Uani 1 1 d . .
H26A H 0.4740 0.4452 0.4401 0.054 Uiso 1 1 calc R U
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
O3 Zn1 O1 106.36(16) 4_566 .
O3 Zn1 N1 116.38(17) 4_566 .
O1 Zn1 N1 122.89(16) . .
O3 Zn1 N5 110.93(17) 4_566 1_445
O1 Zn1 N5 97.82(15) . 1_445
N1 Zn1 N5 100.21(17) . 1_445
C19 O1 Zn1 107.2(3) . .
C20 O3 Zn1 117.9(4) . 4_565
C3 N1 C1 105.8(4) . .
C3 N1 Zn1 128.5(4) . .
C1 N1 Zn1 124.7(3) . .
C3 N2 C2 107.1(4) . .
C3 N2 C4 126.1(4) . .
C2 N2 C4 126.6(4) . .
C18 N4 C16 106.8(4) . .
C18 N4 C13 125.7(4) . .
C16 N4 C13 127.4(4) . .
C18 N5 C17 104.8(4) . .
C18 N5 Zn1 130.2(4) . 1_665
C17 N5 Zn1 125.1(3) . 1_665
C2 C1 N1 109.2(4) . .
C1 C2 N2 106.8(4) . .
N1 C3 N2 111.1(5) . .
C9 C4 C5 120.5(5) . .
C9 C4 N2 120.6(5) . .
C5 C4 N2 118.8(5) . .
C4 C5 C6 119.5(5) . .
C7 C6 C5 121.2(5) . .
C8 C7 C6 117.3(5) . .
C8 C7 C10 122.4(5) . .
C6 C7 C10 120.3(5) . .
C7 C8 C9 121.7(5) . .
C4 C9 C8 119.4(5) . .
C15 C10 C11 118.5(5) . .
C15 C10 C7 118.1(5) . .
C11 C10 C7 123.3(5) . .
C12 C11 C10 119.4(5) . .
C12 C11 N3 118.8(5) . .
C10 C11 N3 121.9(5) . .
C13 C12 C11 120.4(5) . .
C12 C13 C14 121.1(5) . .
C12 C13 N4 119.8(4) . .
C14 C13 N4 119.0(4) . .
C13 C14 C15 118.1(5) . .
C14 C15 C10 122.3(5) . .
C17 C16 N4 106.2(5) . .
C16 C17 N5 110.7(4) . .
N5 C18 N4 111.5(4) . .
O2 C19 O1 122.5(4) . .
O2 C19 C21 120.0(4) . .
O1 C19 C21 117.6(4) . .
O4 C20 O3 123.8(5) . .
O4 C20 C23 119.9(5) . .
O3 C20 C23 116.3(5) . .
C26 C21 C22 119.1(4) . .
C26 C21 C19 119.8(4) . .
C22 C21 C19 121.1(4) . .
C23 C22 C21 120.5(5) . .
C24 C23 C22 119.8(5) . .
C24 C23 C20 120.5(5) . .
C22 C23 C20 119.6(5) . .
C25 C24 C23 119.7(5) . .
C26 C25 C24 120.9(5) . .
C25 C26 C21 120.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.931(4) 4_566
Zn1 O1 1.982(3) .
Zn1 N1 2.010(4) .
Zn1 N5 2.054(4) 1_445
O1 C19 1.287(6) .
O2 C19 1.236(6) .
O3 C20 1.272(6) .
O3 Zn1 1.931(4) 4_565
O4 C20 1.230(6) .
N1 C3 1.318(6) .
N1 C1 1.389(6) .
N2 C3 1.344(6) .
N2 C2 1.376(6) .
N2 C4 1.433(6) .
N3 C11 1.418(8) .
N4 C18 1.353(6) .
N4 C16 1.373(6) .
N4 C13 1.441(6) .
N5 C18 1.326(6) .
N5 C17 1.376(6) .
N5 Zn1 2.054(4) 1_665
C1 C2 1.341(7) .
C4 C9 1.342(7) .
C4 C5 1.366(7) .
C5 C6 1.388(7) .
C6 C7 1.379(7) .
C7 C8 1.365(8) .
C7 C10 1.487(7) .
C8 C9 1.400(8) .
C10 C15 1.384(8) .
C10 C11 1.394(7) .
C11 C12 1.388(7) .
C12 C13 1.374(7) .
C13 C14 1.376(7) .
C14 C15 1.380(7) .
C16 C17 1.346(7) .
C19 C21 1.496(6) .
C20 C23 1.509(7) .
C21 C26 1.387(7) .
C21 C22 1.394(6) .
C22 C23 1.386(7) .
C23 C24 1.383(7) .
C24 C25 1.380(8) .
C25 C26 1.378(7) .
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
O5 H5D O4 0.85 2.17 3.009(7) 169.3 3_666
O5 H5E N3 0.85 2.34 3.185(8) 175.6 3_676
N3 H3B O1 0.87 2.51 3.307(7) 153.4 1_565
N3 H3C O5 0.87 2.41 3.176(8) 147.4 1_455
C3 H3A O2 0.94 2.47 3.049(6) 119.8 .
