#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:16:08 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229533 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/48/7044892.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_7044892
loop_
_publ_author_name
'Zhang, Xiu-Tang'
'Chen, Hong-Tai'
'Li, Bin'
'Liu, Guang-Zeng'
'Liu, Xin-Zheng'
_publ_section_title
;
 Assembly of a series of coordination polymers built from rigid a
 tetracarboxylate ligand and flexible bis(imidazole) linker: syntheses,
 structural diversities, luminescence sensing, and photocatalytic
 properties.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1202
_journal_page_last               1213
_journal_paper_doi               10.1039/c7dt03761a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C25 H19 N4 O4 Zn, H2 O'
_chemical_formula_sum            'C25 H21 N4 O5 Zn'
_chemical_formula_weight         522.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-11-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-11-27 deposited with the CCDC.
2017-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.2820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7082(3)
_cell_length_b                   16.2218(7)
_cell_length_c                   18.5875(8)
_cell_measurement_reflns_used    7005
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.63
_cell_measurement_theta_min      3.06
_cell_volume                     2293.77(17)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30104
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         3.003
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0861 before and 0.0725 after correction.
The Ratio of minimum to maximum transmission is 0.7602.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4044
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      13.806
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0474P)²+1.2956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1064
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2898
_reflns_number_total             4044
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03761a2.cif
_cod_data_source_block           1558568
_cod_depositor_comments
'Adding full bibliography for 7044892--7044895.cif.'
_cod_original_cell_volume        2293.76(17)
_cod_database_code               7044892
_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_max   0.916
_shelx_estimated_absorpt_t_min   0.878
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H5B-O5 = H5A-O5
 0.82 with sigma of 0.001
 H5B-H5A
 1.38 with sigma of 0.001
 H5B-H19B_$1
 2.2 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C19(H19A,H19B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18), C21(H21), C23(H23), C24(H24), C25(H25)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
C1 C 0.1826(4) 0.8932(2) 0.41187(18) 0.0320(8) Uani 1 1 d .
C2 C 0.0949(4) 0.9500(2) 0.45868(17) 0.0290(8) Uani 1 1 d .
C3 C 1.1849(5) 0.2560(3) 0.5616(2) 0.0573(12) Uani 1 1 d .
H3 H 1.0640 0.2609 0.5475 0.069 Uiso 1 1 calc R
C4 C 1.4660(5) 0.2668(2) 0.5662(2) 0.0405(9) Uani 1 1 d .
H4 H 1.5743 0.2818 0.5543 0.049 Uiso 1 1 calc R
C5 C 1.2691(5) 0.2130(3) 0.6185(2) 0.0581(12) Uani 1 1 d .
H5 H 1.2147 0.1830 0.6512 0.070 Uiso 1 1 calc R
C6 C 1.2849(5) 0.3457(2) 0.4656(2) 0.0483(10) Uani 1 1 d .
H6A H 1.1804 0.3280 0.4331 0.058 Uiso 1 1 calc R
H6B H 1.3838 0.3402 0.4397 0.058 Uiso 1 1 calc R
C7 C 0.7082(5) 0.7682(2) 0.7048(2) 0.0371(8) Uani 1 1 d .
C8 C 0.5580(4) 0.81192(19) 0.65803(18) 0.0321(8) Uani 1 1 d .
C9 C 0.3892(4) 0.8083(2) 0.67620(19) 0.0356(8) Uani 1 1 d .
H9 H 0.3696 0.7776 0.7164 0.043 Uiso 1 1 calc R
C10 C 0.2520(4) 0.8495(2) 0.63534(18) 0.0346(8) Uani 1 1 d .
H10 H 0.1405 0.8463 0.6482 0.042 Uiso 1 1 calc R
C11 C 0.2770(4) 0.89579(19) 0.57534(17) 0.0289(8) Uani 1 1 d .
C12 C 0.4458(4) 0.8982(2) 0.55707(18) 0.0326(8) Uani 1 1 d .
H12 H 0.4654 0.9280 0.5164 0.039 Uiso 1 1 calc R
C13 C 0.5834(4) 0.8574(2) 0.59833(18) 0.0345(8) Uani 1 1 d .
H13 H 0.6951 0.8606 0.5856 0.041 Uiso 1 1 calc R
C14 C 0.1319(4) 0.94675(19) 0.53500(17) 0.0290(8) Uani 1 1 d .
C15 C -0.0354(4) 1.0030(2) 0.42560(18) 0.0324(8) Uani 1 1 d .
H15 H -0.0591 1.0050 0.3750 0.039 Uiso 1 1 calc R
C16 C 1.1093(4) 0.6264(2) 0.70714(19) 0.0371(9) Uani 1 1 d .
H16 H 1.1030 0.6801 0.6894 0.044 Uiso 1 1 calc R
C17 C 1.0561(5) 0.5163(2) 0.76211(19) 0.0409(9) Uani 1 1 d .
H17 H 1.0056 0.4790 0.7906 0.049 Uiso 1 1 calc R
C18 C 1.1885(5) 0.4994(2) 0.7260(2) 0.0447(9) Uani 1 1 d .
H18 H 1.2456 0.4491 0.7246 0.054 Uiso 1 1 calc R
C19 C 1.3578(5) 0.5811(2) 0.6444(2) 0.0439(9) Uani 1 1 d .
H19A H 1.4643 0.5525 0.6658 0.053 Uiso 1 1 calc R
H19B H 1.3855 0.6393 0.6420 0.053 Uiso 1 1 calc DR
C20 C 1.2994(4) 0.5492(2) 0.56835(19) 0.0363(9) Uani 1 1 d .
C21 C 1.3182(4) 0.4665(2) 0.55309(19) 0.0380(9) Uani 1 1 d .
H21 H 1.3682 0.4312 0.5901 0.046 Uiso 1 1 calc R
C22 C 1.2645(4) 0.4353(2) 0.48404(19) 0.0373(9) Uani 1 1 d .
C23 C 1.1946(5) 0.4891(2) 0.4292(2) 0.0475(10) Uani 1 1 d .
H23 H 1.1602 0.4694 0.3821 0.057 Uiso 1 1 calc R
C24 C 1.1755(5) 0.5711(3) 0.4436(2) 0.0552(11) Uani 1 1 d .
H24 H 1.1281 0.6066 0.4063 0.066 Uiso 1 1 calc R
C25 C 1.2267(5) 0.6012(2) 0.5135(2) 0.0466(10) Uani 1 1 d .
H25 H 1.2117 0.6567 0.5233 0.056 Uiso 1 1 calc R
N1 N 1.0066(4) 0.59638(17) 0.75081(15) 0.0363(7) Uani 1 1 d .
N2 N 1.2234(4) 0.57001(17) 0.69171(15) 0.0369(7) Uani 1 1 d .
N4 N 1.3124(4) 0.29087(17) 0.52872(16) 0.0395(7) Uani 1 1 d .
O1 O 0.1878(3) 0.81838(15) 0.42416(14) 0.0437(6) Uani 1 1 d .
O2 O 0.2454(3) 0.92696(15) 0.35968(13) 0.0424(6) Uani 1 1 d .
O3 O 0.6661(3) 0.71909(17) 0.75099(14) 0.0555(7) Uani 1 1 d .
O4 O 0.8602(3) 0.78168(16) 0.69486(15) 0.0543(7) Uani 1 1 d .
Zn1 Zn 0.85957(5) 0.66269(2) 0.81109(2) 0.03302(15) Uani 1 1 d .
N3 N 1.4477(4) 0.22005(18) 0.62116(16) 0.0379(7) Uani 1 1 d .
O5 O 0.1035(5) 1.0497(2) 0.2516(2) 0.0930(11) Uani 1 1 d D
H5A H 0.084(6) 1.0991(6) 0.246(2) 0.140 Uiso 1 1 d DR
H5B H 0.175(4) 1.0383(19) 0.2880(13) 0.140 Uiso 1 1 d DR
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 C1 C2 120.1(3) . .
O1 C1 O2 123.9(3) . .
O2 C1 C2 116.0(3) . .
C14 C2 C1 121.7(3) . .
C15 C2 C1 119.0(3) . .
C15 C2 C14 119.1(3) . .
C5 C3 H3 127.0 . .
C5 C3 N4 106.1(3) . .
N4 C3 H3 127.0 . .
N4 C4 H4 123.7 . .
N3 C4 H4 123.7 . .
N3 C4 N4 112.5(3) . .
C3 C5 H5 125.1 . .
C3 C5 N3 109.8(4) . .
N3 C5 H5 125.1 . .
H6A C6 H6B 107.6 . .
C22 C6 H6A 108.7 . .
C22 C6 H6B 108.7 . .
N4 C6 H6A 108.7 . .
N4 C6 H6B 108.7 . .
N4 C6 C22 114.3(3) . .
O3 C7 C8 115.7(3) . .
O4 C7 C8 119.3(3) . .
O4 C7 O3 125.0(3) . .
C9 C8 C7 119.9(3) . .
C13 C8 C7 121.5(3) . .
C13 C8 C9 118.5(3) . .
C8 C9 H9 119.7 . .
C10 C9 C8 120.7(3) . .
C10 C9 H9 119.7 . .
C9 C10 H10 119.5 . .
C9 C10 C11 121.0(3) . .
C11 C10 H10 119.5 . .
C10 C11 C12 117.9(3) . .
C10 C11 C14 121.0(3) . .
C12 C11 C14 120.9(3) . .
C11 C12 H12 119.5 . .
C13 C12 C11 121.0(3) . .
C13 C12 H12 119.5 . .
C8 C13 C12 120.8(3) . .
C8 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C2 C14 C11 122.9(3) . .
C15 C14 C2 118.2(3) 3_576 .
C15 C14 C11 118.8(3) 3_576 .
C2 C15 C14 122.7(3) . 3_576
C2 C15 H15 118.6 . .
C14 C15 H15 118.6 3_576 .
N1 C16 H16 124.4 . .
N1 C16 N2 111.2(3) . .
N2 C16 H16 124.4 . .
C18 C17 H17 125.2 . .
C18 C17 N1 109.6(3) . .
N1 C17 H17 125.2 . .
C17 C18 H18 126.6 . .
C17 C18 N2 106.8(3) . .
N2 C18 H18 126.6 . .
H19A C19 H19B 107.8 . .
C20 C19 H19A 109.1 . .
C20 C19 H19B 109.1 . .
N2 C19 H19A 109.1 . .
N2 C19 H19B 109.1 . .
N2 C19 C20 112.7(3) . .
C21 C20 C19 120.1(3) . .
C25 C20 C19 120.8(3) . .
C25 C20 C21 119.2(3) . .
C20 C21 H21 119.3 . .
C22 C21 C20 121.4(3) . .
C22 C21 H21 119.3 . .
C21 C22 C6 122.5(3) . .
C21 C22 C23 118.5(3) . .
C23 C22 C6 118.9(3) . .
C22 C23 H23 119.7 . .
C24 C23 C22 120.7(4) . .
C24 C23 H23 119.7 . .
C23 C24 H24 119.9 . .
C23 C24 C25 120.2(4) . .
C25 C24 H24 119.9 . .
C20 C25 C24 120.1(4) . .
C20 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C16 N1 C17 105.5(3) . .
C16 N1 Zn1 126.2(2) . .
C17 N1 Zn1 126.1(2) . .
C16 N2 C18 106.9(3) . .
C16 N2 C19 126.6(3) . .
C18 N2 C19 126.4(3) . .
C3 N4 C6 126.3(3) . .
C4 N4 C3 106.8(3) . .
C4 N4 C6 126.9(3) . .
C1 O2 Zn1 106.3(2) . 4_575
C7 O3 Zn1 115.7(2) . .
O2 Zn1 N1 100.99(11) 4_676 .
O2 Zn1 N3 112.92(11) 4_676 2_756
O3 Zn1 N1 112.21(11) . .
O3 Zn1 O2 104.50(11) . 4_676
O3 Zn1 N3 124.24(12) . 2_756
N3 Zn1 N1 99.74(11) 2_756 .
C4 N3 C5 104.8(3) . .
C4 N3 Zn1 126.8(2) . 2_746
C5 N3 Zn1 128.2(3) . 2_746
H5A O5 H5B 114.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.501(4) .
C1 O1 1.234(4) .
C1 O2 1.276(4) .
C2 C14 1.402(4) .
C2 C15 1.388(4) .
C3 H3 0.9300 .
C3 C5 1.343(5) .
C3 N4 1.361(5) .
C4 H4 0.9300 .
C4 N4 1.331(4) .
C4 N3 1.298(4) .
C5 H5 0.9300 .
C5 N3 1.375(4) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 C22 1.508(5) .
C6 N4 1.459(5) .
C7 C8 1.509(5) .
C7 O3 1.252(4) .
C7 O4 1.234(4) .
C8 C9 1.397(4) .
C8 C13 1.373(5) .
C9 H9 0.9300 .
C9 C10 1.372(5) .
C10 H10 0.9300 .
C10 C11 1.384(4) .
C11 C12 1.397(4) .
C11 C14 1.492(4) .
C12 H12 0.9300 .
C12 C13 1.375(4) .
C13 H13 0.9300 .
C14 C15 1.389(4) 3_576
C15 C14 1.389(4) 3_576
C15 H15 0.9300 .
C16 H16 0.9300 .
C16 N1 1.315(4) .
C16 N2 1.332(4) .
C17 H17 0.9300 .
C17 C18 1.337(5) .
C17 N1 1.361(4) .
C18 H18 0.9300 .
C18 N2 1.358(4) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 C20 1.504(5) .
C19 N2 1.475(4) .
C20 C21 1.383(5) .
C20 C25 1.371(5) .
C21 H21 0.9300 .
C21 C22 1.380(5) .
C22 C23 1.384(5) .
C23 H23 0.9300 .
C23 C24 1.369(5) .
C24 H24 0.9300 .
C24 C25 1.385(5) .
C25 H25 0.9300 .
N1 Zn1 2.026(3) .
O2 Zn1 1.990(2) 4_575
O3 Zn1 1.942(2) .
Zn1 O2 1.990(2) 4_676
Zn1 N3 2.014(3) 2_756
N3 Zn1 2.014(3) 2_746
O5 H5A 0.8201(10) .
O5 H5B 0.8207(11) .
