#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/03/7220324.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_7220324
loop_
_publ_author_name
'Wan, Xiu-Yan'
'Jiang, Fei-Long'
'Chen, Lian'
'Pan, Jie'
'Zhou, Kang'
'Su, Kong-Zhao'
'Pang, Jian-Dong'
'Lyu, Guang-Xun'
'Hong, Mao-Chun'
_publ_section_title
;
 Structural variability, unusual thermochromic luminescence and
 nitrobenzene sensing properties of five Zn(ii) coordination polymers
 assembled from a terphenyl-hexacarboxylate ligand
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3829
_journal_paper_doi               10.1039/C5CE00420A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C24 H10 O14 Zn2.5'
_chemical_formula_weight         685.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_audit_update_record
;
2014-09-25 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                104.858(3)
_cell_angle_beta                 94.314(2)
_cell_angle_gamma                107.714(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3789(3)
_cell_length_b                   10.9247(4)
_cell_length_c                   18.8993(6)
_cell_measurement_temperature    100(2)
_cell_volume                     1758.10(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14222
_diffrn_reflns_theta_full        76.62
_diffrn_reflns_theta_max         76.62
_diffrn_reflns_theta_min         4.40
_diffrn_standards_number         14401
_exptl_absorpt_coefficient_mu    2.519
_exptl_absorpt_correction_T_max  0.7038
_exptl_absorpt_correction_T_min  0.6327
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             682
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         1.471
_refine_diff_density_min         -1.574
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7187
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1075P)²+1.7844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1558
_reflns_number_gt                6343
_reflns_number_total             7187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00420a2.cif
_cod_data_source_block           c:1
_cod_depositor_comments
'Adding full bibliography for 7220324--7220328.cif.'
_cod_original_cell_volume        1758.09(10)
_cod_original_formula_sum        'C24 H10 O14 Zn2.50'
_cod_database_code               7220324
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 1.0000 1.0000 0.0000 0.00774(13) Uani 1 2 d S
Zn2 Zn 1.31589(4) 1.03581(4) 0.137863(19) 0.01149(12) Uani 1 1 d .
Zn3 Zn 1.04421(5) 1.36595(5) -0.23207(3) 0.03138(15) Uani 1 1 d .
O2 O 0.9727(2) 0.9969(2) 0.10852(10) 0.0133(4) Uani 1 1 d .
O9 O 1.2100(2) 1.1528(2) 0.03254(12) 0.0167(4) Uani 1 1 d .
O10 O 1.4269(2) 1.1380(2) 0.07846(13) 0.0222(5) Uani 1 1 d .
O3 O 1.1737(2) 1.0806(2) 0.20025(12) 0.0210(4) Uani 1 1 d .
C16 C 1.5918(3) 1.3018(3) 0.00147(15) 0.0110(5) Uani 1 1 d .
H16 H 1.6461 1.2785 0.0375 0.013 Uiso 1 1 calc R
C13 C 1.3498(3) 1.1744(3) 0.03552(15) 0.0132(5) Uani 1 1 d .
C18 C 1.5889(3) 1.4171(3) -0.09106(16) 0.0145(5) Uani 1 1 d .
H18 H 1.6413 1.4727 -0.1187 0.017 Uiso 1 1 calc R
C1 C 1.0310(3) 1.0328(3) 0.17492(15) 0.0141(5) Uani 1 1 d .
C17 C 1.6712(3) 1.3835(3) -0.03877(15) 0.0114(5) Uani 1 1 d .
C3 C 0.7774(3) 1.0081(3) 0.21318(15) 0.0160(5) Uani 1 1 d .
H3 H 0.7414 1.0125 0.1659 0.019 Uiso 1 1 calc R
C15 C 1.3537(3) 1.2875(3) -0.06395(16) 0.0141(5) Uani 1 1 d .
H15 H 1.2459 1.2532 -0.0732 0.017 Uiso 1 1 calc R
C2 C 0.9276(3) 1.0183(3) 0.23127(15) 0.0171(6) Uani 1 1 d .
C14 C 1.4340(3) 1.2546(3) -0.01077(15) 0.0120(5) Uani 1 1 d .
C21 C 1.8403(3) 1.4394(3) -0.02190(15) 0.0113(5) Uani 1 1 d .
C4 C 0.6800(3) 0.9915(3) 0.26416(16) 0.0195(6) Uani 1 1 d .
C8 C 0.9815(3) 1.0155(4) 0.30125(17) 0.0230(7) Uani 1 1 d .
H8 H 1.0854 1.0264 0.3141 0.028 Uiso 1 1 calc R
C19 C 1.4309(3) 1.3699(3) -0.10317(16) 0.0170(6) Uani 1 1 d .
O1 O 0.9107(2) 1.15832(18) 0.01810(11) 0.0127(4) Uani 1 1 d .
O8 O 1.2106(2) 0.84414(19) 0.08923(11) 0.0156(4) Uani 1 1 d .
O4 O 0.4975(2) 1.0447(3) 0.19886(13) 0.0254(5) Uani 1 1 d .
O12 O 1.1974(3) 1.3703(3) -0.15792(15) 0.0326(6) Uani 1 1 d .
O5 O 0.4174(3) 0.9156(4) 0.27200(16) 0.0441(8) Uani 1 1 d .
C23 C 1.9305(3) 1.3647(3) -0.00736(15) 0.0116(5) Uani 1 1 d .
C22 C 1.9124(3) 1.5744(3) -0.01514(15) 0.0120(5) Uani 1 1 d .
H22 H 1.8537 1.6265 -0.0260 0.014 Uiso 1 1 calc R
C24 C 1.8712(3) 1.2142(3) -0.02589(15) 0.0111(5) Uani 1 1 d .
O6 O 0.9265(3) 0.7332(3) 0.32803(16) 0.0411(7) Uani 1 1 d .
O14 O 0.8555(3) 1.2702(4) -0.20279(16) 0.0459(7) Uani 1 1 d D
C20 C 1.3405(4) 1.4104(4) -0.15678(19) 0.0263(7) Uani 1 1 d .
O11 O 1.4051(3) 1.4772(4) -0.1953(2) 0.0572(10) Uani 1 1 d .
C5 C 0.5182(3) 0.9816(4) 0.24468(17) 0.0230(7) Uani 1 1 d .
C6 C 0.7326(3) 0.9852(4) 0.33414(17) 0.0247(7) Uani 1 1 d .
H6 H 0.6652 0.9731 0.3688 0.030 Uiso 1 1 calc R
C7 C 0.8836(4) 0.9967(4) 0.35269(17) 0.0264(7) Uani 1 1 d .
C9 C 0.9405(4) 0.9947(4) 0.42801(18) 0.0295(8) Uani 1 1 d .
O13 O 1.0357(5) 1.5405(4) -0.2369(3) 0.0728(12) Uani 1 1 d .
C12 C 1.0835(4) 0.9198(5) 0.5103(2) 0.0380(9) Uani 1 1 d .
H12 H 1.1418 0.8649 0.5169 0.046 Uiso 1 1 calc R
C10 C 1.0252(4) 0.9108(5) 0.4384(2) 0.0369(9) Uani 1 1 d .
O7 O 1.1726(4) 0.7957(5) 0.37184(18) 0.0701(13) Uani 1 1 d .
C11 C 1.0454(5) 0.8065(5) 0.3752(2) 0.0410(10) Uani 1 1 d .
H14A H 0.889(6) 1.205(4) -0.220(2) 0.049 Uiso 1 1 d D
H14B H 0.823(6) 1.270(4) -0.1614(15) 0.049 Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
Zn Zn -1.5491 0.6778 '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
O9 Zn1 O9 180.0 . 2_775
O9 Zn1 O2 94.13(8) . .
O9 Zn1 O2 85.87(8) 2_775 .
O9 Zn1 O2 85.87(8) . 2_775
O9 Zn1 O2 94.13(8) 2_775 2_775
O2 Zn1 O2 180.00(11) . 2_775
O9 Zn1 O1 95.30(8) . 2_775
O9 Zn1 O1 84.70(8) 2_775 2_775
O2 Zn1 O1 92.77(7) . 2_775
O2 Zn1 O1 87.23(7) 2_775 2_775
O9 Zn1 O1 84.70(8) . .
O9 Zn1 O1 95.30(8) 2_775 .
O2 Zn1 O1 87.23(7) . .
O2 Zn1 O1 92.77(7) 2_775 .
O1 Zn1 O1 180.0 2_775 .
O10 Zn2 O3 127.56(10) . .
O10 Zn2 O4 94.14(10) . 1_655
O3 Zn2 O4 110.01(9) . 1_655
O10 Zn2 O8 116.63(10) . .
O3 Zn2 O8 101.42(9) . .
O4 Zn2 O8 105.01(10) 1_655 .
O12 Zn3 O6 108.02(12) . 2_775
O12 Zn3 O13 116.18(14) . .
O6 Zn3 O13 109.24(18) 2_775 .
O12 Zn3 O14 102.92(12) . .
O6 Zn3 O14 112.13(13) 2_775 .
O13 Zn3 O14 108.31(18) . .
C1 O2 Zn1 147.87(18) . .
C13 O9 Zn1 142.62(19) . .
C13 O10 Zn2 116.16(18) . .
C1 O3 Zn2 120.01(18) . .
C14 C16 C17 120.5(2) . .
O9 C13 O10 123.8(3) . .
O9 C13 C14 119.1(2) . .
O10 C13 C14 117.0(2) . .
C19 C18 C17 120.7(3) . .
O2 C1 O3 125.7(3) . .
O2 C1 C2 118.1(2) . .
O3 C1 C2 116.2(2) . .
C18 C17 C16 118.7(2) . .
C18 C17 C21 121.5(2) . .
C16 C17 C21 119.7(2) . .
C4 C3 C2 119.9(3) . .
C19 C15 C14 120.0(2) . .
C3 C2 C8 120.1(3) . .
C3 C2 C1 119.4(2) . .
C8 C2 C1 120.5(3) . .
C16 C14 C15 120.0(2) . .
C16 C14 C13 120.3(2) . .
C15 C14 C13 119.6(2) . .
C22 C21 C23 117.8(2) . .
C22 C21 C17 119.0(2) . .
C23 C21 C17 123.0(2) . .
C3 C4 C6 120.2(3) . .
C3 C4 C5 119.8(3) . .
C6 C4 C5 119.9(3) . .
C2 C8 C7 120.4(3) . .
C15 C19 C18 120.0(3) . .
C15 C19 C20 118.6(3) . .
C18 C19 C20 121.4(3) . .
C24 O1 Zn1 130.54(17) 1_455 .
C24 O8 Zn2 129.63(18) 2_875 .
C5 O4 Zn2 132.3(2) . 1_455
C20 O12 Zn3 127.0(2) . .
C21 C23 C22 120.7(2) . 2_985
C21 C23 C24 122.7(2) . .
C22 C23 C24 115.8(2) 2_985 .
C21 C22 C23 121.4(2) . 2_985
O1 C24 O8 126.2(2) 1_655 2_875
O1 C24 C23 119.8(2) 1_655 .
O8 C24 C23 113.9(2) 2_875 .
C11 O6 Zn3 117.0(3) . 2_775
O11 C20 O12 124.7(3) . .
O11 C20 C19 120.1(3) . .
O12 C20 C19 115.2(3) . .
O5 C5 O4 125.2(3) . .
O5 C5 C4 120.4(3) . .
O4 C5 C4 114.4(3) . .
C7 C6 C4 119.9(3) . .
C6 C7 C8 119.4(3) . .
C6 C7 C9 119.8(3) . .
C8 C7 C9 120.8(3) . .
C12 C9 C10 118.5(3) 2_776 .
C12 C9 C7 119.5(3) 2_776 .
C10 C9 C7 121.9(3) . .
C9 C12 C10 122.3(4) 2_776 .
C12 C10 C9 119.1(4) . .
C12 C10 C11 118.4(4) . .
C9 C10 C11 122.3(3) . .
O7 C11 O6 124.5(4) . .
O7 C11 C10 119.5(4) . .
O6 C11 C10 116.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O9 2.0816(19) .
Zn1 O9 2.0816(19) 2_775
Zn1 O2 2.0935(19) .
Zn1 O2 2.0935(19) 2_775
Zn1 O1 2.1054(18) 2_775
Zn1 O1 2.1054(18) .
Zn2 O10 1.924(2) .
Zn2 O3 1.935(2) .
Zn2 O4 1.946(2) 1_655
Zn2 O8 1.955(2) .
Zn3 O12 1.911(2) .
Zn3 O6 1.946(3) 2_775
Zn3 O13 1.958(4) .
Zn3 O14 1.962(3) .
O2 C1 1.242(3) .
O9 C13 1.254(3) .
O10 C13 1.262(4) .
O3 C1 1.282(3) .
C16 C14 1.390(3) .
C16 C17 1.399(4) .
C13 C14 1.494(4) .
C18 C19 1.392(4) .
C18 C17 1.397(4) .
C1 C2 1.499(4) .
C17 C21 1.491(3) .
C3 C4 1.385(4) .
C3 C2 1.388(4) .
C15 C19 1.383(4) .
C15 C14 1.394(4) .
C2 C8 1.391(4) .
C21 C22 1.390(4) .
C21 C23 1.399(4) .
C4 C6 1.402(4) .
C4 C5 1.498(4) .
C8 C7 1.397(4) .
C19 C20 1.506(4) .
O1 C24 1.246(3) 1_455
O8 C24 1.265(3) 2_875
O4 C5 1.275(4) .
O4 Zn2 1.946(2) 1_455
O12 C20 1.275(4) .
O5 C5 1.237(4) .
C23 C22 1.400(4) 2_985
C23 C24 1.502(4) .
C22 C23 1.400(4) 2_985
C24 O1 1.246(3) 1_655
C24 O8 1.265(3) 2_875
O6 C11 1.273(5) .
O6 Zn3 1.946(3) 2_775
C20 O11 1.225(5) .
C6 C7 1.392(4) .
C7 C9 1.490(4) .
C9 C12 1.375(6) 2_776
C9 C10 1.422(5) .
C12 C9 1.375(6) 2_776
C12 C10 1.394(5) .
C10 C11 1.492(6) .
O7 C11 1.239(5) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.080 0.489 0.500 637.9 127.3
2 0.274 0.768 0.848 7.0 1.0
3 0.726 0.231 0.152 6.4 3.1
