#------------------------------------------------------------------------------
#$Date: 2019-11-28 16:47:13 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244129 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/83/7238365.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_7238365
loop_
_publ_author_name
'Liu, Wenlong'
'Yu, Jianghua'
'Jiang, Jiaxun'
'Yuan, Limin'
'Xu, Bin'
'Liu, Qiang'
'Qu, Botao'
'Zhang, Guoqing'
'Yan, Chaoguo'
_publ_section_title
;
 Hydrothermal syntheses, structures and luminescent properties of Zn(ii)
 coordination polymers assembled with benzene-1,2,3-tricarboxylic acid
 involving in situ ligand reactions
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2764
_journal_paper_doi               10.1039/c0ce00950d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C24 H20 N4 O6 Zn'
_chemical_formula_sum            'C24 H20 N4 O6 Zn'
_chemical_formula_weight         525.81
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.021(3)
_cell_angle_beta                 96.298(3)
_cell_angle_gamma                100.567(3)
_cell_formula_units_Z            2
_cell_length_a                   7.785(2)
_cell_length_b                   9.037(2)
_cell_length_c                   17.055(4)
_cell_measurement_reflns_used    3221
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.36
_cell_volume                     1139.9(5)
_computing_cell_refinement       'SAINT-plus(Bruker, 2003)'
_computing_data_collection       SMART(Burker,1997--2002)
_computing_data_reduction        SAINT-plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL(Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD '
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9954
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0420
_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)+(0.0622P)²+0.7762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                4126
_reflns_number_total             5149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00950d.txt
_cod_data_source_block           2
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               7238365
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 -0.09963(4) 0.74167(4) 0.25196(2) 0.03010(12) Uani 1 1 d .
C1 C -0.4142(4) 1.0638(3) 0.24733(17) 0.0276(6) Uani 1 1 d .
C2 C -0.3305(4) 1.2106(3) 0.23944(17) 0.0263(6) Uani 1 1 d .
C3 C -0.4303(4) 1.3081(3) 0.21073(18) 0.0296(6) Uani 1 1 d .
C4 C -0.6118(4) 1.2564(4) 0.1886(2) 0.0404(7) Uani 1 1 d .
H4 H -0.6779 1.3183 0.1669 0.048 Uiso 1 1 calc R
C5 C -0.6959(4) 1.1141(4) 0.1983(2) 0.0443(8) Uani 1 1 d .
H5 H -0.8181 1.0824 0.1851 0.053 Uiso 1 1 calc R
C6 C -0.5973(4) 1.0189(4) 0.2277(2) 0.0391(7) Uani 1 1 d .
H6 H -0.6544 0.9236 0.2344 0.047 Uiso 1 1 calc R
C7 C -0.3147(4) 0.9490(3) 0.27220(19) 0.0330(6) Uani 1 1 d .
C8 C -0.1330(4) 1.2617(3) 0.25962(18) 0.0301(6) Uani 1 1 d .
C9 C -0.3472(4) 1.4703(4) 0.2062(2) 0.0347(7) Uani 1 1 d .
C10 C 0.1082(5) 1.3288(7) 0.3658(3) 0.0840(17) Uani 1 1 d .
H10A H 0.1701 1.2516 0.3430 0.126 Uiso 1 1 calc R
H10B H 0.1309 1.3491 0.4239 0.126 Uiso 1 1 calc R
H10C H 0.1481 1.4223 0.3487 0.126 Uiso 1 1 calc R
C11 C 0.2410(4) 0.7954(4) 0.3752(2) 0.0365(7) Uani 1 1 d .
H11 H 0.3157 0.7817 0.3365 0.044 Uiso 1 1 calc R
C12 C 0.0132(5) 0.8191(6) 0.4313(2) 0.0633(12) Uani 1 1 d .
H12 H -0.1020 0.8251 0.4389 0.076 Uiso 1 1 calc R
C13 C 0.1478(5) 0.8318(6) 0.4908(2) 0.0647(12) Uani 1 1 d .
H13 H 0.1427 0.8478 0.5461 0.078 Uiso 1 1 calc R
C14 C 0.4689(4) 0.8116(4) 0.4942(2) 0.0381(7) Uani 1 1 d .
H14A H 0.4912 0.8761 0.5489 0.046 Uiso 1 1 calc R
H14B H 0.5578 0.8539 0.4646 0.046 Uiso 1 1 calc R
C15 C 0.4857(4) 0.6512(3) 0.49769(19) 0.0315(6) Uani 1 1 d .
C16 C 0.4336(4) 0.5885(4) 0.56121(19) 0.0388(7) Uani 1 1 d .
H16 H 0.3890 0.6474 0.6025 0.047 Uiso 1 1 calc R
C17 C 0.5522(4) 0.5624(4) 0.4365(2) 0.0389(7) Uani 1 1 d .
H17 H 0.5875 0.6035 0.3938 0.047 Uiso 1 1 calc R
C18 C 0.0484(5) 0.7464(4) 0.0958(2) 0.0451(8) Uani 1 1 d .
H18 H -0.0194 0.8142 0.0817 0.054 Uiso 1 1 calc R
C19 C 0.1610(5) 0.5986(4) 0.1587(2) 0.0482(9) Uani 1 1 d .
H19 H 0.1845 0.5436 0.1976 0.058 Uiso 1 1 calc R
C20 C 0.2385(5) 0.5979(5) 0.0924(3) 0.0558(10) Uani 1 1 d .
H20 H 0.3250 0.5438 0.0773 0.067 Uiso 1 1 calc R
C21 C 0.2142(7) 0.7286(6) -0.0237(2) 0.0697(13) Uani 1 1 d .
H21A H 0.1106 0.7448 -0.0551 0.084 Uiso 1 1 calc R
H21B H 0.2509 0.6407 -0.0553 0.084 Uiso 1 1 calc R
C22 C 0.3624(6) 0.8718(5) -0.0101(2) 0.0596(11) Uani 1 1 d .
C23 C 0.5244(7) 0.8805(6) 0.0355(3) 0.0719(13) Uani 1 1 d .
H23 H 0.5412 0.7997 0.0595 0.086 Uiso 1 1 calc R
C24 C 0.3375(7) 0.9911(6) -0.0459(3) 0.0673(12) Uani 1 1 d .
H24 H 0.2295 0.9860 -0.0768 0.081 Uiso 1 1 calc R
N1 N 0.0720(3) 0.7959(3) 0.35803(16) 0.0363(6) Uani 1 1 d .
N2 N 0.2919(3) 0.8168(3) 0.45459(16) 0.0329(5) Uani 1 1 d .
N3 N 0.0408(3) 0.6935(3) 0.16028(17) 0.0366(6) Uani 1 1 d .
N4 N 0.1665(4) 0.6920(3) 0.05120(17) 0.0437(7) Uani 1 1 d .
O1 O -0.1878(3) 0.9228(2) 0.23353(14) 0.0391(5) Uani 1 1 d .
O2 O -0.3621(3) 0.8835(3) 0.32557(16) 0.0520(6) Uani 1 1 d .
O3 O -0.0792(3) 1.2736(3) 0.33819(13) 0.0434(6) Uani 1 1 d .
O4 O -0.0361(3) 1.2873(3) 0.21170(14) 0.0437(6) Uani 1 1 d .
O5 O -0.2266(3) 1.5443(2) 0.26565(14) 0.0395(5) Uani 1 1 d .
O6 O -0.3963(4) 1.5222(3) 0.14884(18) 0.0594(7) 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'
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
O5 Zn1 O1 130.13(10) 1_545 .
O5 Zn1 N3 106.94(10) 1_545 .
O1 Zn1 N3 103.59(10) . .
O5 Zn1 N1 96.32(10) 1_545 .
O1 Zn1 N1 110.91(10) . .
N3 Zn1 N1 107.44(11) . .
C6 C1 C2 118.8(3) . .
C6 C1 C7 118.0(3) . .
C2 C1 C7 123.2(3) . .
C3 C2 C1 120.3(3) . .
C3 C2 C8 119.7(2) . .
C1 C2 C8 120.0(2) . .
C4 C3 C2 119.1(3) . .
C4 C3 C9 118.8(3) . .
C2 C3 C9 122.0(3) . .
C5 C4 C3 120.9(3) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C4 C5 C6 119.8(3) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C5 C6 C1 121.0(3) . .
C5 C6 H6 119.5 . .
C1 C6 H6 119.5 . .
O2 C7 O1 124.5(3) . .
O2 C7 C1 119.5(3) . .
O1 C7 C1 116.0(3) . .
O4 C8 O3 124.4(3) . .
O4 C8 C2 124.8(3) . .
O3 C8 C2 110.8(2) . .
O6 C9 O5 124.7(3) . .
O6 C9 C3 120.4(3) . .
O5 C9 C3 115.0(3) . .
O3 C10 H10A 109.5 . .
O3 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
O3 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N1 C11 N2 111.8(3) . .
N1 C11 H11 124.1 . .
N2 C11 H11 124.1 . .
C13 C12 N1 109.5(3) . .
C13 C12 H12 125.2 . .
N1 C12 H12 125.2 . .
C12 C13 N2 106.7(3) . .
C12 C13 H13 126.6 . .
N2 C13 H13 126.6 . .
N2 C14 C15 112.4(2) . .
N2 C14 H14A 109.1 . .
C15 C14 H14A 109.1 . .
N2 C14 H14B 109.1 . .
C15 C14 H14B 109.1 . .
H14A C14 H14B 107.8 . .
C17 C15 C16 119.3(3) . .
C17 C15 C14 120.0(3) . .
C16 C15 C14 120.8(3) . .
C15 C16 C17 120.4(3) . 2_666
C15 C16 H16 119.8 . .
C17 C16 H16 119.8 2_666 .
C15 C17 C16 120.4(3) . 2_666
C15 C17 H17 119.8 . .
C16 C17 H17 119.8 2_666 .
N3 C18 N4 112.2(3) . .
N3 C18 H18 123.9 . .
N4 C18 H18 123.9 . .
C20 C19 N3 109.4(3) . .
C20 C19 H19 125.3 . .
N3 C19 H19 125.3 . .
C19 C20 N4 106.9(3) . .
C19 C20 H20 126.5 . .
N4 C20 H20 126.5 . .
N4 C21 C22 113.4(3) . .
N4 C21 H21A 108.9 . .
C22 C21 H21A 108.9 . .
N4 C21 H21B 108.9 . .
C22 C21 H21B 108.9 . .
H21A C21 H21B 107.7 . .
C24 C22 C23 119.7(4) . .
C24 C22 C21 119.7(4) . .
C23 C22 C21 120.6(4) . .
C22 C23 C24 120.9(5) . 2_675
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 2_675 .
C22 C24 C23 119.4(5) . 2_675
C22 C24 H24 120.3 . .
C23 C24 H24 120.3 2_675 .
C11 N1 C12 105.0(3) . .
C11 N1 Zn1 133.1(2) . .
C12 N1 Zn1 121.2(2) . .
C11 N2 C13 106.9(3) . .
C11 N2 C14 126.0(3) . .
C13 N2 C14 126.9(3) . .
C18 N3 C19 105.6(3) . .
C18 N3 Zn1 130.1(2) . .
C19 N3 Zn1 124.2(2) . .
C18 N4 C20 105.9(3) . .
C18 N4 C21 128.0(4) . .
C20 N4 C21 126.1(3) . .
C7 O1 Zn1 113.34(19) . .
C8 O3 C10 115.9(3) . .
C9 O5 Zn1 114.4(2) . 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.947(2) 1_545
Zn1 O1 1.957(2) .
Zn1 N3 2.024(3) .
Zn1 N1 2.039(3) .
C1 C6 1.391(4) .
C1 C2 1.407(4) .
C1 C7 1.504(4) .
C2 C3 1.402(4) .
C2 C8 1.501(4) .
C3 C4 1.388(4) .
C3 C9 1.511(4) .
C4 C5 1.383(5) .
C4 H4 0.9300 .
C5 C6 1.384(5) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 O2 1.238(4) .
C7 O1 1.277(4) .
C8 O4 1.201(3) .
C8 O3 1.335(4) .
C9 O6 1.224(4) .
C9 O5 1.278(4) .
C10 O3 1.443(4) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 N1 1.317(4) .
C11 N2 1.332(4) .
C11 H11 0.9300 .
C12 C13 1.348(5) .
C12 N1 1.365(4) .
C12 H12 0.9300 .
C13 N2 1.353(5) .
C13 H13 0.9300 .
C14 N2 1.479(4) .
C14 C15 1.492(4) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C17 1.386(4) .
C15 C16 1.388(4) .
C16 C17 1.396(5) 2_666
C16 H16 0.9300 .
C17 C16 1.396(5) 2_666
C17 H17 0.9300 .
C18 N3 1.290(4) .
C18 N4 1.352(4) .
C18 H18 0.9300 .
C19 C20 1.338(5) .
C19 N3 1.379(4) .
C19 H19 0.9300 .
C20 N4 1.367(5) .
C20 H20 0.9300 .
C21 N4 1.454(5) .
C21 C22 1.526(6) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C24 1.378(6) .
C22 C23 1.387(7) .
C23 C24 1.396(6) 2_675
C23 H23 0.9300 .
C24 C23 1.396(6) 2_675
C24 H24 0.9300 .
O5 Zn1 1.947(2) 1_565
