#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/44/7214472.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_7214472
loop_
_publ_author_name
'Yang, Wei'
'Wang, Chiming'
'Ma, Qi'
'Liu, Chenxi'
'Wang, Hailong'
'Jiang, Jianzhuang'
_publ_section_title
;
 Synthesis, crystal structures, and luminescence properties of seven
 tripodal imidazole-based Zn/Cd(ii) coordination polymers induced by
 tricarboxylates
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              4554
_journal_paper_doi               10.1039/c4ce00212a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C30 H19 N6 O7.5 Zn1.5'
_chemical_formula_weight         681.57
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.1513(15)
_cell_length_b                   32.003(6)
_cell_length_c                   18.417(4)
_cell_measurement_reflns_used    649
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.98
_cell_volume                     5983.2(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_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  0.1356
_diffrn_reflns_av_sigmaI/netI    0.1387
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22109
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.92
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.250
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5244
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1961
_refine_ls_R_factor_gt           0.0987
_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)+(0.1665P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2535
_refine_ls_wR_factor_ref         0.3063
_reflns_number_gt                2377
_reflns_number_total             5244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00212a3.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7214470--7214476.cif.'
_cod_original_cell_volume        5983.3(19)
_cod_original_sg_symbol_Hall     '-P 2ab 2ac '
_cod_original_formula_sum        'C30 H19 N6 O7.50 Zn1.50'
_cod_database_code               7214472
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'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
C1 C -0.1552(11) -0.0859(5) 0.3146(6) 0.077(4) Uani 1 1 d .
C2 C 0.1014(11) -0.0336(4) 0.3166(6) 0.062(3) Uani 1 1 d .
C3 C -0.0216(10) -0.1022(3) 0.3313(5) 0.059(3) Uani 1 1 d .
C4 C 0.0943(9) -0.0798(3) 0.3311(5) 0.047(2) Uani 1 1 d .
C5 C 0.2102(9) -0.0999(3) 0.3446(5) 0.055(3) Uani 1 1 d .
H5 H 0.2878 -0.0845 0.3435 0.066 Uiso 1 1 calc R
C6 C 0.2173(11) -0.1410(4) 0.3594(6) 0.065(3) Uani 1 1 d .
C7 C 0.1042(14) -0.1630(4) 0.3628(6) 0.081(4) Uani 1 1 d .
H7 H 0.1081 -0.1913 0.3744 0.097 Uiso 1 1 calc R
C8 C -0.0145(13) -0.1455(4) 0.3499(6) 0.079(3) Uani 1 1 d .
H8 H -0.0909 -0.1614 0.3532 0.094 Uiso 1 1 calc R
C9 C 0.3638(11) -0.1871(4) 0.4236(7) 0.075(3) Uani 1 1 d .
C10 C 0.3016(13) -0.1837(4) 0.4899(7) 0.083(3) Uani 1 1 d .
H10 H 0.2329 -0.1649 0.4962 0.099 Uiso 1 1 calc R
C11 C 0.3417(15) -0.2083(4) 0.5459(7) 0.084(4) Uani 1 1 d .
H11 H 0.2962 -0.2072 0.5897 0.101 Uiso 1 1 calc R
C12 C 0.4422(17) -0.2334(4) 0.5399(8) 0.099(4) Uani 1 1 d .
H12 H 0.4701 -0.2489 0.5798 0.118 Uiso 1 1 calc R
C13 C 0.5103(15) -0.2373(5) 0.4712(10) 0.118(5) Uani 1 1 d .
H13 H 0.5825 -0.2549 0.4654 0.142 Uiso 1 1 calc R
C14 C 0.4629(14) -0.2137(4) 0.4155(9) 0.110(5) Uani 1 1 d .
C15 C 0.5324(16) -0.2238(4) 0.3384(10) 0.090(4) Uani 1 1 d .
C16 C -0.5365(10) 0.0615(3) 0.5822(5) 0.058(3) Uani 1 1 d .
H16 H -0.5927 0.0844 0.5803 0.070 Uiso 1 1 calc R
C17 C -0.4345(10) 0.0046(3) 0.6184(5) 0.055(3) Uani 1 1 d .
H17 H -0.4103 -0.0186 0.6459 0.066 Uiso 1 1 calc R
C18 C -0.3770(11) 0.0179(3) 0.5557(6) 0.064(3) Uani 1 1 d .
H18 H -0.3059 0.0052 0.5327 0.076 Uiso 1 1 calc R
C19 C -0.4155(11) 0.0771(3) 0.4693(5) 0.059(3) Uani 1 1 d .
C20 C -0.2952(9) 0.0761(3) 0.4350(5) 0.053(3) Uani 1 1 d .
H20 H -0.2267 0.0598 0.4530 0.064 Uiso 1 1 calc R
C21 C -0.2788(9) 0.0997(3) 0.3740(5) 0.052(2) Uani 1 1 d .
C22 C -0.3804(9) 0.1253(3) 0.3454(5) 0.054(3) Uani 1 1 d .
H22 H -0.3681 0.1407 0.3030 0.065 Uiso 1 1 calc R
C23 C -0.4952(9) 0.1265(3) 0.3816(5) 0.055(2) Uani 1 1 d .
C24 C -0.5193(9) 0.1024(3) 0.4432(5) 0.058(3) Uani 1 1 d .
H24 H -0.6008 0.1030 0.4662 0.069 Uiso 1 1 calc R
C25 C -0.0816(9) 0.0670(3) 0.3226(5) 0.055(3) Uani 1 1 d .
H25 H -0.0988 0.0405 0.3413 0.066 Uiso 1 1 calc R
C26 C 0.0100(10) 0.1177(3) 0.2668(5) 0.062(3) Uani 1 1 d .
H26 H 0.0682 0.1334 0.2389 0.074 Uiso 1 1 calc R
C27 C -0.0994(11) 0.1320(3) 0.2990(6) 0.066(3) Uani 1 1 d .
H27 H -0.1305 0.1593 0.2979 0.080 Uiso 1 1 calc R
C28 C -0.5871(10) 0.1856(4) 0.3115(6) 0.071(3) Uani 1 1 d D
H28 H -0.5080 0.1931 0.2895 0.085 Uiso 1 1 calc R
C29 C -0.7811(11) 0.1838(4) 0.3407(9) 0.102(5) Uani 1 1 d D
H29 H -0.8704 0.1903 0.3428 0.122 Uiso 1 1 calc R
C30 C -0.7282(11) 0.1535(4) 0.3765(9) 0.111(6) Uani 1 1 d D
H30 H -0.7694 0.1353 0.4086 0.134 Uiso 1 1 calc R
O1 O -0.1675(7) -0.0526(3) 0.2790(4) 0.080(2) Uani 1 1 d .
O2 O -0.2513(8) -0.1047(3) 0.3348(5) 0.103(3) Uani 1 1 d .
O3 O 0.1431(7) -0.0218(2) 0.2569(5) 0.077(2) Uani 1 1 d .
O4 O 0.0649(9) -0.0106(2) 0.3668(5) 0.093(3) Uani 1 1 d .
O5 O 0.3405(9) -0.1598(3) 0.3684(5) 0.108(3) Uani 1 1 d .
O6 O 0.473(2) -0.2273(4) 0.2810(7) 0.189(7) Uani 1 1 d .
O7 O 0.6449(15) -0.2291(5) 0.3417(8) 0.169(5) Uani 1 1 d .
O8 O 0.2500 -0.2500 0.2229(11) 0.303(17) Uani 1 2 d S
Zn1 Zn 0.14365(10) 0.03703(3) 0.22826(6) 0.0480(4) Uani 1 1 d .
Zn2 Zn -0.7500 0.2500 0.23221(11) 0.0763(7) Uani 1 2 d S
N1 N 0.0212(8) 0.0759(2) 0.2820(4) 0.055(2) Uani 1 1 d .
N2 N -0.1566(7) 0.0992(3) 0.3336(4) 0.054(2) Uani 1 1 d .
N3 N -0.6956(9) 0.2047(3) 0.3007(5) 0.062(2) Uani 1 1 d .
N4 N -0.5995(8) 0.1541(3) 0.3571(5) 0.060(2) Uani 1 1 d .
N5 N -0.4409(7) 0.0526(2) 0.5327(4) 0.052(2) Uani 1 1 d .
N6 N -0.5370(8) 0.0325(3) 0.6333(4) 0.058(2) Uani 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'
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'
N N 0.0061 0.0033 '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
O2 C1 O1 120.3(12) . .
O2 C1 C3 119.9(12) . .
O1 C1 C3 119.8(10) . .
O3 C2 O4 125.8(11) . .
O3 C2 C4 118.2(10) . .
O4 C2 C4 115.9(10) . .
C4 C3 C8 117.6(9) . .
C4 C3 C1 126.5(10) . .
C8 C3 C1 116.0(10) . .
C5 C4 C3 119.4(9) . .
C5 C4 C2 117.0(9) . .
C3 C4 C2 123.6(8) . .
C6 C5 C4 122.9(10) . .
C6 C5 H5 118.5 . .
C4 C5 H5 118.5 . .
C5 C6 C7 118.4(10) . .
C5 C6 O5 119.5(10) . .
C7 C6 O5 122.0(11) . .
C6 C7 C8 122.2(12) . .
C6 C7 H7 118.9 . .
C8 C7 H7 118.9 . .
C7 C8 C3 119.4(11) . .
C7 C8 H8 120.3 . .
C3 C8 H8 120.3 . .
C14 C9 O5 117.4(12) . .
C14 C9 C10 119.8(12) . .
O5 C9 C10 122.1(11) . .
C11 C10 C9 119.3(12) . .
C11 C10 H10 120.4 . .
C9 C10 H10 120.4 . .
C12 C11 C10 121.8(14) . .
C12 C11 H11 119.1 . .
C10 C11 H11 119.1 . .
C11 C12 C13 120.0(14) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C14 C13 C12 116.2(15) . .
C14 C13 H13 121.9 . .
C12 C13 H13 121.9 . .
C9 C14 C13 122.7(15) . .
C9 C14 C15 123.9(13) . .
C13 C14 C15 113.3(13) . .
O7 C15 O6 121.2(19) . .
O7 C15 C14 114.5(17) . .
O6 C15 C14 124.3(15) . .
N6 C16 N5 109.4(9) . .
N6 C16 H16 125.3 . .
N5 C16 H16 125.3 . .
C18 C17 N6 106.6(9) . .
C18 C17 H17 126.7 . .
N6 C17 H17 126.7 . .
N5 C18 C17 108.5(9) . .
N5 C18 H18 125.8 . .
C17 C18 H18 125.8 . .
C20 C19 C24 121.2(9) . .
C20 C19 N5 121.5(9) . .
C24 C19 N5 117.3(9) . .
C21 C20 C19 118.3(9) . .
C21 C20 H20 120.8 . .
C19 C20 H20 120.8 . .
C20 C21 C22 122.4(9) . .
C20 C21 N2 121.5(8) . .
C22 C21 N2 116.0(8) . .
C23 C22 C21 117.6(9) . .
C23 C22 H22 121.2 . .
C21 C22 H22 121.2 . .
C22 C23 C24 122.7(9) . .
C22 C23 N4 119.7(9) . .
C24 C23 N4 117.5(8) . .
C23 C24 C19 117.6(8) . .
C23 C24 H24 121.2 . .
C19 C24 H24 121.2 . .
N2 C25 N1 112.4(9) . .
N2 C25 H25 123.8 . .
N1 C25 H25 123.8 . .
C27 C26 N1 108.1(8) . .
C27 C26 H26 126.0 . .
N1 C26 H26 126.0 . .
C26 C27 N2 107.4(9) . .
C26 C27 H27 126.3 . .
N2 C27 H27 126.3 . .
N3 C28 N4 112.6(9) . .
N3 C28 H28 123.7 . .
N4 C28 H28 123.7 . .
C30 C29 N3 113.1(10) . .
C30 C29 H29 123.5 . .
N3 C29 H29 123.5 . .
C29 C30 N4 104.9(10) . .
C29 C30 H30 127.5 . .
N4 C30 H30 127.5 . .
C1 O1 Zn1 110.1(8) . 3_455
C2 O3 Zn1 122.3(8) . .
C9 O5 C6 121.3(9) . .
C15 O7 Zn2 125.7(14) . 3_655
O3 Zn1 O1 105.2(3) . 3
O3 Zn1 N1 117.3(3) . .
O1 Zn1 N1 118.2(3) 3 .
O3 Zn1 N6 99.2(3) . 7
O1 Zn1 N6 117.9(3) 3 7
N1 Zn1 N6 97.8(3) . 7
O7 Zn2 O7 85.6(9) 3_355 4
O7 Zn2 N3 111.1(5) 3_355 .
O7 Zn2 N3 124.4(5) 4 .
O7 Zn2 N3 124.4(5) 3_355 2_355
O7 Zn2 N3 111.1(5) 4 2_355
N3 Zn2 N3 101.8(5) . 2_355
C25 N1 C26 105.2(8) . .
C25 N1 Zn1 129.4(7) . .
C26 N1 Zn1 123.5(6) . .
C25 N2 C27 106.9(8) . .
C25 N2 C21 126.2(8) . .
C27 N2 C21 126.8(8) . .
C28 N3 C29 103.8(9) . .
C28 N3 Zn2 133.2(8) . .
C29 N3 Zn2 122.5(8) . .
C28 N4 C30 105.6(8) . .
C28 N4 C23 126.5(8) . .
C30 N4 C23 127.9(9) . .
C18 N5 C16 107.6(8) . .
C18 N5 C19 128.3(8) . .
C16 N5 C19 124.1(8) . .
C16 N6 C17 107.8(8) . .
C16 N6 Zn1 123.8(7) . 7_556
C17 N6 Zn1 127.0(7) . 7_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.205(12) .
C1 O1 1.257(13) .
C1 C3 1.486(15) .
C2 O3 1.236(13) .
C2 O4 1.240(12) .
C2 C4 1.505(14) .
C3 C4 1.378(12) .
C3 C8 1.427(14) .
C4 C5 1.364(12) .
C5 C6 1.345(13) .
C5 H5 0.9300 .
C6 C7 1.349(15) .
C6 O5 1.398(12) .
C7 C8 1.350(15) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C14 1.325(16) .
C9 O5 1.362(12) .
C9 C10 1.379(16) .
C10 C11 1.359(15) .
C10 H10 0.9300 .
C11 C12 1.303(17) .
C11 H11 0.9300 .
C12 C13 1.45(2) .
C12 H12 0.9300 .
C13 C14 1.362(18) .
C13 H13 0.9300 .
C14 C15 1.62(2) .
C15 O7 1.156(15) .
C15 O6 1.222(18) .
C16 N6 1.322(11) .
C16 N5 1.362(12) .
C16 H16 0.9300 .
C17 C18 1.362(13) .
C17 N6 1.399(12) .
C17 H17 0.9300 .
C18 N5 1.355(12) .
C18 H18 0.9300 .
C19 C20 1.375(13) .
C19 C24 1.414(13) .
C19 N5 1.429(12) .
C20 C21 1.365(12) .
C20 H20 0.9300 .
C21 C22 1.419(12) .
C21 N2 1.447(11) .
C22 C23 1.344(12) .
C22 H22 0.9300 .
C23 C24 1.392(13) .
C23 N4 1.450(12) .
C24 H24 0.9300 .
C25 N2 1.298(11) .
C25 N1 1.315(11) .
C25 H25 0.9300 .
C26 C27 1.340(13) .
C26 N1 1.373(11) .
C26 H26 0.9300 .
C27 N2 1.357(12) .
C27 H27 0.9300 .
C28 N3 1.275(12) .
C28 N4 1.319(12) .
C28 H28 0.9300 .
C29 C30 1.289(15) .
C29 N3 1.321(14) .
C29 H29 0.9300 .
C30 N4 1.355(12) .
C30 H30 0.9300 .
O1 Zn1 1.985(7) 3_455
O3 Zn1 1.957(8) .
O7 Zn2 1.854(14) 3_655
Zn1 O1 1.985(7) 3
Zn1 N1 2.018(8) .
Zn1 N6 2.061(8) 7
Zn2 O7 1.854(14) 3_355
Zn2 O7 1.854(14) 4
Zn2 N3 1.999(9) .
Zn2 N3 1.999(9) 2_355
N6 Zn1 2.061(8) 7_556
