#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:01:37 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179737 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/33/7003376.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_7003376
loop_
_publ_author_name
'Habib, Hesham A.'
'Sanchiz, Joaquin'
'Janiak, Christoph'
_publ_section_title
;
 Mixed-ligand coordination polymers from
 1,2-bis(1,2,4-triazol-4-yl)ethane and benzene-1,3,5-tricarboxylate:
 Trinuclear nickel or zinc secondary building units for
 three-dimensional networks with crystal-to-crystal transformation upon
 dehydration
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              1734
_journal_page_last               1744
_journal_paper_doi               10.1039/b715812b
_journal_year                    2008
_chemical_formula_moiety         'C24 H14 N6 O12 Zn3, 0.33(H2 O2)'
_chemical_formula_sum            'C24 H14.66 N6 O12.66 Zn3'
_chemical_formula_weight         785.92
_chemical_name_common
;
Bis(mu6-benzene-1,3,5-tricarboxylato)-bis(mu4-1,2-bis(1,2,4-
triazol-4-yl)ethane)-trizinc(ii) 0.67(H2O)
;
_chemical_name_systematic
;
Bis(μ6-benzene-1,3,5-tricarboxylato)-
bis(μ4-1,2-bis(1,2,4-triazol-4-yl)ethane)-trizinc(II) 0.67(H2O)
;
_space_group_IT_number           2
_space_group_name_Hall           '-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                100.890(3)
_cell_angle_beta                 104.282(3)
_cell_angle_gamma                115.281(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5489(3)
_cell_length_b                   8.9997(4)
_cell_length_c                   9.6016(7)
_cell_measurement_reflns_used    3879
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      2.65
_cell_volume                     609.73(6)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16073
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    3.017
_exptl_absorpt_correction_T_max  0.9149
_exptl_absorpt_correction_T_min  0.4182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2858
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0318
_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)+(0.0398P)²+0.3825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                2292
_reflns_number_total             2858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715812b.txt
_cod_data_source_block           m149n280
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003376
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.40147(4) 0.13270(4) 0.64819(4) 0.01198(10) Uani 1 1 d . . .
Zn2 Zn 0.5000 0.5000 1.0000 0.01102(12) Uani 1 2 d S . .
O11 O 0.2416(3) -0.0009(3) 0.7470(2) 0.0150(4) Uani 1 1 d . . .
O12 O 0.3429(3) 0.2406(3) 0.9744(2) 0.0171(4) Uani 1 1 d . . .
O13 O 0.4858(3) 0.0263(3) 1.3658(2) 0.0156(4) Uani 1 1 d . . .
O14 O 0.2319(3) -0.0213(3) 1.4142(2) 0.0160(4) Uani 1 1 d . . .
O15 O -0.3606(3) -0.6069(3) 0.8873(2) 0.0161(4) Uani 1 1 d . . .
O16 O -0.3372(3) -0.6165(3) 0.6793(2) 0.0205(5) Uani 1 1 d . . .
C11 C 0.1713(4) -0.0612(4) 0.9408(3) 0.0131(6) Uani 1 1 d . . .
C12 C 0.2704(4) 0.0014(4) 1.0941(3) 0.0139(6) Uani 1 1 d D . .
H12 H 0.3807 0.1094 1.1452 0.017 Uiso 1 1 calc R . .
C13 C 0.1939(4) -0.1057(4) 1.1596(3) 0.0129(6) Uani 1 1 d D . .
C14 C 0.0161(4) -0.2777(4) 1.0704(3) 0.0132(6) Uani 1 1 d . . .
H14 H -0.0333 -0.3468 1.1275 0.016 Uiso 1 1 calc R . .
C15 C -0.0812(4) -0.3443(4) 0.9164(3) 0.0122(6) Uani 1 1 d D . .
C16 C -0.0031(4) -0.2365(4) 0.8514(3) 0.0127(6) Uani 1 1 d D . .
H16 H -0.0561 -0.2675 0.7450 0.015 Uiso 1 1 calc R . .
C17 C 0.2586(4) 0.0696(4) 0.8813(3) 0.0122(6) Uani 1 1 d . . .
C18 C 0.3111(4) -0.0308(4) 1.3260(3) 0.0132(6) Uani 1 1 d . . .
C19 C -0.2699(4) -0.5318(4) 0.8212(3) 0.0134(6) Uani 1 1 d D . .
N2 N 0.3139(3) 0.4324(3) 0.7835(3) 0.0139(5) Uani 1 1 d D . .
N1 N 0.2626(3) 0.2799(3) 0.6520(3) 0.0141(5) Uani 1 1 d D . .
N3 N 0.0950(3) 0.3946(3) 0.5961(3) 0.0138(5) Uani 1 1 d . . .
C1 C 0.1313(4) 0.2592(4) 0.5416(3) 0.0146(6) Uani 1 1 d . . .
H1 H 0.0706 0.1731 0.4445 0.018 Uiso 1 1 calc R . .
C2 C 0.2134(4) 0.5003(4) 0.7471(3) 0.0156(6) Uani 1 1 d . . .
H2 H 0.2175 0.5983 0.8072 0.019 Uiso 1 1 calc R . .
C3 C -0.0498(4) 0.4154(4) 0.5106(3) 0.0155(6) Uani 1 1 d . . .
H3A H -0.1306 0.4183 0.5666 0.019 Uiso 1 1 calc R . .
H3B H -0.1253 0.3207 0.4123 0.019 Uiso 1 1 calc R . .
O3 O 0.4765(19) 0.4006(16) 0.4162(12) 0.073(3) Uani 0.33 1 d PD . .
H3 H 0.54(3) 0.46(2) 0.513(9) 0.110 Uiso 0.33 1 d PD . .
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
_geom_angle_publ_flag
O11 Zn1 O13 91.56(8) . 2_657 ?
O11 Zn1 N1 86.04(9) . . ?
O13 Zn1 N1 175.33(9) 2_657 . ?
O11 Zn1 O14 99.79(8) . 1_554 ?
O13 Zn1 O14 84.54(8) 2_657 1_554 ?
N1 Zn1 O14 91.91(8) . 1_554 ?
O11 Zn1 O16 146.56(8) . 1_665 ?
O13 Zn1 O16 96.61(8) 2_657 1_665 ?
N1 Zn1 O16 87.57(9) . 1_665 ?
O14 Zn1 O16 113.22(8) 1_554 1_665 ?
O12 Zn2 O12 180.0 . 2_667 ?
O12 Zn2 N2 95.41(9) . 2_667 ?
O12 Zn2 N2 84.59(9) 2_667 2_667 ?
O12 Zn2 N2 84.59(9) . . ?
O12 Zn2 N2 95.41(9) 2_667 . ?
N2 Zn2 N2 179.999(1) 2_667 . ?
O12 Zn2 O15 99.47(8) . 2_557 ?
O12 Zn2 O15 80.53(8) 2_667 2_557 ?
N2 Zn2 O15 86.45(9) 2_667 2_557 ?
N2 Zn2 O15 93.55(9) . 2_557 ?
O12 Zn2 O15 80.53(8) . 1_665 ?
O12 Zn2 O15 99.47(8) 2_667 1_665 ?
N2 Zn2 O15 93.55(9) 2_667 1_665 ?
N2 Zn2 O15 86.45(9) . 1_665 ?
O15 Zn2 O15 179.998(1) 2_557 1_665 ?
C17 O11 Zn1 121.02(19) . . ?
C17 O12 Zn2 146.51(18) . . ?
C18 O13 Zn1 123.30(18) . 2_657 ?
C18 O14 Zn1 117.41(18) . 1_556 ?
C19 O15 Zn2 121.40(18) . 1_445 ?
C19 O16 Zn1 104.13(18) . 1_445 ?
C12 C11 C17 107.2(3) . . ?
C12 C11 C16 126.7(3) . . ?
C17 C11 C16 126.1(3) . . ?
C13 C12 C11 111.5(3) . . ?
C13 C12 H12 124.3 . . ?
C11 C12 H12 124.3 . . ?
C12 C13 C18 108.6(3) . . ?
C12 C13 C14 121.6(3) . . ?
C18 C13 C14 129.7(2) . . ?
C15 C14 C13 127.5(3) . . ?
C15 C14 H14 116.2 . . ?
C13 C14 H14 116.2 . . ?
C16 C15 C14 110.5(3) . . ?
C16 C15 C19 122.4(3) . . ?
C14 C15 C19 127.1(3) . . ?
C15 C16 C11 122.2(3) . . ?
C15 C16 H16 118.9 . . ?
C11 C16 H16 118.9 . . ?
O11 C17 O12 133.4(3) . . ?
O11 C17 C11 109.4(3) . . ?
O12 C17 C11 117.3(3) . . ?
O14 C18 O13 124.7(3) . . ?
O14 C18 C13 116.5(2) . . ?
O13 C18 C13 118.7(3) . . ?
O15 C19 O16 112.3(3) . . ?
O15 C19 C15 119.3(3) . . ?
O16 C19 C15 128.3(3) . . ?
C2 N2 N1 110.4(2) . . ?
C2 N2 Zn2 125.7(2) . . ?
N1 N2 Zn2 123.52(15) . . ?
C1 N1 N2 109.0(2) . . ?
C1 N1 Zn1 125.6(2) . . ?
N2 N1 Zn1 125.28(15) . . ?
C2 N3 C3 123.7(2) . . ?
C2 N3 C1 112.3(2) . . ?
C3 N3 C1 123.9(2) . . ?
N1 C1 N3 104.7(3) . . ?
N1 C1 H1 127.7 . . ?
N3 C1 H1 127.7 . . ?
N2 C2 N3 103.6(3) . . ?
N2 C2 H2 128.2 . . ?
N3 C2 H2 128.2 . . ?
N3 C3 C3 103.5(3) . 2_566 ?
N3 C3 H3A 111.1 . . ?
C3 C3 H3A 111.1 2_566 . ?
N3 C3 H3B 111.1 . . ?
C3 C3 H3B 111.1 2_566 . ?
H3A C3 H3B 109.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O11 1.970(2) . ?
Zn1 O13 2.0398(19) 2_657 ?
Zn1 N1 2.124(2) . ?
Zn1 O14 2.138(2) 1_554 ?
Zn1 O16 2.299(2) 1_665 ?
Zn2 O12 2.063(2) . ?
Zn2 O12 2.063(2) 2_667 ?
Zn2 N2 2.070(2) 2_667 ?
Zn2 N2 2.070(2) . ?
Zn2 O15 2.177(2) 2_557 ?
Zn2 O15 2.177(2) 1_665 ?
O11 C17 1.268(3) . ?
O12 C17 1.379(4) . ?
O13 C18 1.277(3) . ?
O13 Zn1 2.0398(19) 2_657 ?
O14 C18 1.220(3) . ?
O14 Zn1 2.138(2) 1_556 ?
O15 C19 1.191(3) . ?
O15 Zn2 2.177(2) 1_445 ?
O16 C19 1.271(4) . ?
O16 Zn1 2.299(2) 1_445 ?
C11 C12 1.366(4) . ?
C11 C17 1.409(4) . ?
C11 C16 1.515(4) . ?
C12 C13 1.282(4) . ?
C12 H12 0.9400 . ?
C13 C18 1.496(4) . ?
C13 C14 1.513(4) . ?
C14 C15 1.367(4) . ?
C14 H14 0.9400 . ?
C15 C16 1.288(4) . ?
C15 C19 1.628(4) . ?
C16 H16 0.9400 . ?
N2 C2 1.271(3) . ?
N2 N1 1.493(3) . ?
N1 C1 1.256(3) . ?
N3 C2 1.401(4) . ?
N3 C3 1.413(3) . ?
N3 C1 1.421(4) . ?
C1 H1 0.9400 . ?
C2 H2 0.9400 . ?
C3 C3 1.477(6) 2_566 ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
O3 H3 0.88(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O3 0.88(5) 1.34(16) 1.98(3) 125(19) 2_666
O3 H3 O16 0.88(5) 2.11(18) 2.704(10) 124(17) 1_665
