#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:35:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180478 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/47/7214753.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_7214753
loop_
_publ_author_name
'Yang, Hui'
'Zhang, Hai-Xia'
'Hou, Duan-Chuan'
'Li, Tie-Hu'
'Zhang, Jian'
_publ_section_title
;
 Assembly between various molecular-building-blocks for network diversity
 of zinc--1,3,5-benzenetricarboxylate frameworks
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              8684
_journal_paper_doi               10.1039/c2ce26290h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C33 H36 N6 O15 Zn3'
_chemical_formula_sum            'C33 H36 N6 O15 Zn3'
_chemical_formula_weight         952.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 108.264(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.171(12)
_cell_length_b                   12.186(4)
_cell_length_c                   27.629(11)
_cell_measurement_reflns_used    16541
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4006
_cell_measurement_theta_min      2.0502
_cell_volume                     9966(6)
_computing_cell_refinement       'SMART and SAINT (Siemens,1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SMART and SAINT (Siemens,1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0677
_diffrn_reflns_av_sigmaI/netI    0.0943
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            41899
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.483
_exptl_absorpt_correction_T_max  0.8082
_exptl_absorpt_correction_T_min  0.7558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3295
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.992
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         11234
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.863
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0856
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2601
_refine_ls_wR_factor_ref         0.2858
_reflns_number_gt                7965
_reflns_number_total             11234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26290h.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7214753
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn -0.26053(4) -0.10204(9) -0.12114(4) 0.0255(4) Uani 1 1 d .
Zn2 Zn -0.17960(4) 0.08829(10) -0.12459(4) 0.0280(4) Uani 1 1 d .
Zn3 Zn -0.52529(4) 0.24041(11) -0.32038(5) 0.0342(4) Uani 1 1 d .
O1 O -0.2183(3) -0.0681(8) -0.0526(3) 0.047(2) Uani 1 1 d .
O2 O -0.1657(3) 0.0582(7) -0.0509(3) 0.042(2) Uani 1 1 d .
O3 O -0.0659(3) 0.1813(8) 0.1192(3) 0.050(2) Uani 1 1 d .
O4 O -0.0559(4) 0.0749(10) 0.1868(4) 0.067(3) Uani 1 1 d .
O5 O -0.1597(5) -0.2469(11) 0.1720(4) 0.084(4) Uani 1 1 d .
O6 O -0.2047(3) -0.2965(7) 0.0954(3) 0.044(2) Uani 1 1 d .
O7 O -0.2918(3) 0.0300(7) -0.1567(3) 0.0387(18) Uani 1 1 d .
O8 O -0.2361(3) 0.0897(7) -0.1851(3) 0.0362(18) Uani 1 1 d .
O9 O -0.2698(3) 0.3307(7) -0.3339(3) 0.0426(19) Uani 1 1 d .
O10 O -0.3347(3) 0.4294(7) -0.3571(3) 0.0406(19) Uani 1 1 d .
O11 O -0.4613(3) 0.2838(7) -0.2995(3) 0.044(2) Uani 1 1 d .
O12 O -0.4428(3) 0.1886(7) -0.2260(3) 0.046(2) Uani 1 1 d .
O13 O -0.1969(4) 0.2478(7) -0.1120(4) 0.058(3) Uani 1 1 d .
O14 O -0.1233(3) 0.1397(9) -0.1359(4) 0.059(3) Uani 1 1 d .
O15 O -0.5148(5) 0.0962(9) -0.3472(6) 0.081(4) Uani 1 1 d .
C1 C -0.1621(3) -0.0334(8) 0.0260(4) 0.028(2) Uani 1 1 d .
C2 C -0.1284(4) 0.0346(9) 0.0547(4) 0.033(2) Uani 1 1 d .
H2A H -0.1185 0.0928 0.0391 0.039 Uiso 1 1 calc R
C3 C -0.1087(4) 0.0169(9) 0.1075(4) 0.033(2) Uani 1 1 d .
C4 C -0.1225(4) -0.0749(9) 0.1297(4) 0.032(2) Uani 1 1 d .
H4A H -0.1086 -0.0899 0.1640 0.039 Uiso 1 1 calc R
C5 C -0.1569(4) -0.1438(9) 0.1008(4) 0.031(2) Uani 1 1 d .
C6 C -0.1767(4) -0.1221(9) 0.0482(4) 0.033(2) Uani 1 1 d .
H6A H -0.1994 -0.1675 0.0284 0.040 Uiso 1 1 calc R
C7 C -0.1835(4) -0.0135(9) -0.0305(4) 0.031(2) Uani 1 1 d .
C8 C -0.0749(4) 0.0942(10) 0.1390(4) 0.038(3) Uani 1 1 d .
C9 C -0.1746(5) -0.2373(10) 0.1260(4) 0.042(3) Uani 1 1 d .
C10 C -0.3095(3) 0.1561(8) -0.2254(4) 0.028(2) Uani 1 1 d .
C11 C -0.2947(4) 0.2175(9) -0.2609(4) 0.031(2) Uani 1 1 d .
H11A H -0.2649 0.2127 -0.2608 0.037 Uiso 1 1 calc R
C12 C -0.3251(3) 0.2848(9) -0.2957(4) 0.030(2) Uani 1 1 d .
C13 C -0.3700(3) 0.2920(9) -0.2967(4) 0.031(2) Uani 1 1 d .
H13A H -0.3900 0.3377 -0.3200 0.038 Uiso 1 1 calc R
C14 C -0.3846(3) 0.2298(9) -0.2622(4) 0.031(2) Uani 1 1 d .
C15 C -0.3545(3) 0.1644(9) -0.2262(4) 0.030(2) Uani 1 1 d .
H15A H -0.3642 0.1258 -0.2025 0.036 Uiso 1 1 calc R
C16 C -0.2766(4) 0.0870(8) -0.1863(4) 0.029(2) Uani 1 1 d .
C17 C -0.3088(3) 0.3528(9) -0.3317(4) 0.030(2) Uani 1 1 d .
C18 C -0.4330(4) 0.2365(9) -0.2618(4) 0.032(2) Uani 1 1 d .
C19 C -0.2245(7) 0.3177(15) -0.1345(8) 0.074(2) Uani 1 1 d U
C20 C -0.2831(7) 0.2904(16) -0.0928(8) 0.080(3) Uani 1 1 d U
C21 C -0.2893(8) 0.4280(15) -0.1637(8) 0.080(3) Uani 1 1 d U
C22 C -0.2561(7) 0.4638(15) -0.1899(8) 0.080(3) Uani 1 1 d U
C23 C -0.1819(7) 0.3864(15) -0.1923(8) 0.079(3) Uani 1 1 d U
C24 C -0.5157(10) -0.005(2) -0.3391(13) 0.128(5) Uani 1 1 d U
C25 C -0.6009(11) -0.020(3) -0.3713(13) 0.137(10) Uani 1 1 d U
C26 C -0.5464(10) -0.172(2) -0.3373(13) 0.133(5) Uani 1 1 d U
C27 C -0.4928(10) -0.182(2) -0.3274(13) 0.134(5) Uani 1 1 d U
C28 C -0.4353(12) -0.025(3) -0.316(2) 0.197(5) Uani 1 1 d U
N1 N -0.2635(6) 0.3489(13) -0.1260(6) 0.079(2) Uani 1 1 d U
N2 N -0.2202(6) 0.3834(12) -0.1746(7) 0.078(2) Uani 1 1 d U
N3 N -0.5541(9) -0.0626(17) -0.3434(10) 0.129(5) Uani 1 1 d U
N4 N -0.4821(9) -0.0712(18) -0.3223(11) 0.132(5) Uani 1 1 d 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
O6 Zn1 O9 113.9(4) 7_445 4_444
O6 Zn1 O7 117.4(4) 7_445 .
O9 Zn1 O7 106.6(4) 4_444 .
O6 Zn1 O1 93.6(4) 7_445 .
O9 Zn1 O1 112.7(4) 4_444 .
O7 Zn1 O1 112.4(4) . .
O2 Zn2 O14 107.6(4) . .
O2 Zn2 O8 135.1(4) . .
O14 Zn2 O8 117.0(4) . .
O2 Zn2 O13 89.2(4) . .
O14 Zn2 O13 91.2(5) . .
O8 Zn2 O13 85.7(4) . .
O2 Zn2 O10 94.8(4) . 4_444
O14 Zn2 O10 89.3(4) . 4_444
O8 Zn2 O10 90.2(3) . 4_444
O13 Zn2 O10 175.7(4) . 4_444
O12 Zn3 O11 124.9(4) 2_454 .
O12 Zn3 O15 97.8(4) 2_454 .
O11 Zn3 O15 94.5(5) . .
O12 Zn3 O3 112.5(4) 2_454 8_455
O11 Zn3 O3 115.9(4) . 8_455
O15 Zn3 O3 104.4(5) . 8_455
O12 Zn3 O4 87.3(4) 2_454 8_455
O11 Zn3 O4 96.5(4) . 8_455
O15 Zn3 O4 162.3(5) . 8_455
O3 Zn3 O4 58.2(3) 8_455 8_455
O12 Zn3 C8 100.3(4) 2_454 8_455
O11 Zn3 C8 109.4(4) . 8_455
O15 Zn3 C8 132.9(5) . 8_455
O3 Zn3 C8 28.7(4) 8_455 8_455
O4 Zn3 C8 29.5(3) 8_455 8_455
C7 O1 Zn1 142.1(7) . .
C7 O2 Zn2 127.2(7) . .
C8 O3 Zn3 102.0(7) . 8_556
C8 O4 Zn3 79.5(7) . 8_556
C9 O6 Zn1 120.2(7) . 7_445
C16 O7 Zn1 122.6(7) . .
C16 O8 Zn2 129.2(7) . .
C17 O9 Zn1 127.1(7) . 4_454
C17 O10 Zn2 131.2(7) . 4_454
C18 O11 Zn3 119.8(7) . .
C18 O12 Zn3 131.3(8) . 2_454
C19 O13 Zn2 137.8(12) . .
C24 O15 Zn3 142.4(17) . .
C2 C1 C6 120.7(9) . .
C2 C1 C7 120.5(9) . .
C6 C1 C7 118.8(9) . .
C1 C2 C3 120.6(10) . .
C1 C2 H2A 119.7 . .
C3 C2 H2A 119.7 . .
C4 C3 C2 118.6(10) . .
C4 C3 C8 120.6(10) . .
C2 C3 C8 120.8(10) . .
C5 C4 C3 120.9(9) . .
C5 C4 H4A 119.5 . .
C3 C4 H4A 119.5 . .
C4 C5 C6 118.9(10) . .
C4 C5 C9 120.7(9) . .
C6 C5 C9 120.3(10) . .
C1 C6 C5 120.1(10) . .
C1 C6 H6A 119.9 . .
C5 C6 H6A 119.9 . .
O1 C7 O2 125.8(10) . .
O1 C7 C1 116.8(9) . .
O2 C7 C1 117.3(9) . .
O3 C8 O4 120.2(10) . .
O3 C8 C3 119.5(10) . .
O4 C8 C3 120.2(11) . .
O3 C8 Zn3 49.2(5) . 8_556
O4 C8 Zn3 71.1(7) . 8_556
C3 C8 Zn3 167.6(9) . 8_556
O5 C9 O6 126.9(11) . .
O5 C9 C5 118.4(11) . .
O6 C9 C5 114.6(10) . .
C15 C10 C11 119.5(9) . .
C15 C10 C16 120.6(9) . .
C11 C10 C16 119.9(9) . .
C12 C11 C10 119.3(9) . .
C12 C11 H11A 120.4 . .
C10 C11 H11A 120.4 . .
C11 C12 C13 121.0(9) . .
C11 C12 C17 119.0(9) . .
C13 C12 C17 120.0(9) . .
C12 C13 C14 119.5(10) . .
C12 C13 H13A 120.3 . .
C14 C13 H13A 120.2 . .
C15 C14 C13 120.4(10) . .
C15 C14 C18 118.6(9) . .
C13 C14 C18 120.9(9) . .
C14 C15 C10 120.2(9) . .
C14 C15 H15A 119.9 . .
C10 C15 H15A 119.9 . .
O8 C16 O7 125.1(10) . .
O8 C16 C10 117.4(9) . .
O7 C16 C10 117.5(9) . .
O9 C17 O10 125.2(10) . .
O9 C17 C12 116.5(9) . .
O10 C17 C12 118.4(9) . .
O12 C18 O11 125.0(10) . .
O12 C18 C14 117.7(9) . .
O11 C18 C14 117.1(9) . .
O13 C19 N1 128.7(18) . .
O13 C19 N2 124.6(18) . .
N1 C19 N2 106.7(15) . .
N1 C21 C22 103.1(16) . .
N2 C22 C21 104.4(15) . .
O15 C24 N4 128(3) . .
O15 C24 N3 124(3) . .
N4 C24 N3 108(3) . .
N3 C26 C27 103(2) . .
N4 C27 C26 98(2) . .
C19 N1 C21 112.6(16) . .
C19 N1 C20 123.4(16) . .
C21 N1 C20 122.1(17) . .
C19 N2 C23 125.5(16) . .
C19 N2 C22 111.0(16) . .
C23 N2 C22 122.5(16) . .
C24 N3 C26 112(2) . .
C24 N3 C25 123(3) . .
C26 N3 C25 120(3) . .
C24 N4 C27 115(3) . .
C24 N4 C28 117(3) . .
C27 N4 C28 124(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O6 1.922(8) 7_445
Zn1 O9 1.959(8) 4_444
Zn1 O7 1.976(8) .
Zn1 O1 1.982(8) .
Zn2 O2 1.979(7) .
Zn2 O14 1.979(9) .
Zn2 O8 2.013(8) .
Zn2 O13 2.076(9) .
Zn2 O10 2.085(8) 4_444
Zn3 O12 1.957(9) 2_454
Zn3 O11 1.968(8) .
Zn3 O15 1.973(11) .
Zn3 O3 1.994(8) 8_455
Zn3 O4 2.477(11) 8_455
Zn3 C8 2.574(11) 8_455
O1 C7 1.255(13) .
O2 C7 1.259(13) .
O3 C8 1.265(14) .
O3 Zn3 1.994(8) 8_556
O4 C8 1.288(15) .
O4 Zn3 2.477(11) 8_556
O5 C9 1.216(15) .
O6 C9 1.273(14) .
O6 Zn1 1.922(8) 7_445
O7 C16 1.271(13) .
O8 C16 1.253(13) .
O9 C17 1.266(13) .
O9 Zn1 1.959(8) 4_454
O10 C17 1.290(13) .
O10 Zn2 2.085(8) 4_454
O11 C18 1.272(13) .
O12 C18 1.266(13) .
O12 Zn3 1.957(9) 2_454
O13 C19 1.23(2) .
O15 C24 1.26(3) .
C1 C2 1.379(14) .
C1 C6 1.387(15) .
C1 C7 1.513(13) .
C2 C3 1.409(14) .
C2 H2A 0.9300 .
C3 C4 1.407(15) .
C3 C8 1.476(14) .
C4 C5 1.397(15) .
C4 H4A 0.9300 .
C5 C6 1.414(14) .
C5 C9 1.525(14) .
C6 H6A 0.9300 .
C8 Zn3 2.574(11) 8_556
C10 C15 1.400(13) .
C10 C11 1.420(13) .
C10 C16 1.495(13) .
C11 C12 1.388(14) .
C11 H11A 0.9300 .
C12 C13 1.392(14) .
C12 C17 1.501(13) .
C13 C14 1.401(14) .
C13 H13A 0.9300 .
C14 C15 1.387(13) .
C14 C18 1.513(14) .
C15 H15A 0.9300 .
C19 N1 1.36(2) .
C19 N2 1.41(2) .
C20 N1 1.44(2) .
C21 N1 1.46(2) .
C21 C22 1.50(3) .
C22 N2 1.45(2) .
C23 N2 1.43(3) .
C24 N4 1.29(3) .
C24 N3 1.36(4) .
C25 N3 1.51(4) .
C26 N3 1.35(3) .
C26 C27 1.61(4) .
C27 N4 1.39(3) .
C28 N4 1.52(4) .
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 0.000 0.006 -0.038 2127.7 203.5
2 0.500 1.021 0.044 2118.5 201.2
