#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:09:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179559 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/28/4502833.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_4502833
loop_
_publ_author_name
'Li, Yun-Wu'
'Ma, Hong'
'Chen, Yong-Qiang'
'He, Kun-Huan'
'Li, Zuo-Xi'
'Bu, Xian-He'
_publ_section_title
;
 Structure Modulation in Zn(II)--1,4-Bis(imidazol-1-yl)benzene Frameworks
 by Varying Dicarboxylate Anions
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              189
_journal_paper_doi               10.1021/cg200926z
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C30 H24 N8 O14 Zn3'
_chemical_formula_weight         916.74
_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                 118.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.109(3)
_cell_length_b                   20.800(4)
_cell_length_c                   12.030(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.06
_cell_volume                     3331.3(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  SCX-MINI
_diffrn_measurement_method       multi-scan
_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  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17559
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    2.228
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0487
_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)+(0.0321P)²+6.5260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                3019
_reflns_number_total             3821
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200926z_si_002.cif
_cod_data_source_block           6
_cod_original_cell_volume        3331.3(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4502833
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
O4 O 0.41684(18) 0.33312(12) 0.0902(2) 0.0333(6) Uani 1 1 d .
O1 O 0.37222(18) 0.28398(12) 0.2643(2) 0.0317(6) Uani 1 1 d .
N1 N 0.5126(2) 0.85804(13) 0.0483(3) 0.0267(7) Uani 1 1 d .
C15 C 0.4500(3) 0.89108(18) 0.0811(4) 0.0337(9) Uani 1 1 d .
C16 C 0.4941(3) 0.79705(17) 0.0551(4) 0.0280(8) Uani 1 1 d .
Zn1 Zn 0.12821(3) 0.383018(18) 0.00952(4) 0.02365(12) Uani 1 1 d .
Zn2 Zn 0.5000 0.28027(3) 0.2500 0.02690(16) Uani 1 2 d S
O2 O 0.21523(18) 0.31740(13) 0.1513(3) 0.0398(7) Uani 1 1 d .
O3 O 0.26023(19) 0.37015(12) -0.0163(2) 0.0339(6) Uani 1 1 d .
O7 O 0.05469(18) 0.44427(11) -0.1475(2) 0.0282(6) Uani 1 1 d .
C6 C 0.2324(3) 0.5461(2) 0.2484(4) 0.0412(10) Uani 1 1 d .
N4 N 0.1932(2) 0.46349(13) 0.1167(3) 0.0274(7) Uani 1 1 d .
N3 N 0.2705(2) 0.55685(14) 0.1663(3) 0.0284(7) Uani 1 1 d .
C1 C 0.3028(3) 0.31129(16) 0.1719(3) 0.0259(8) Uani 1 1 d .
N2 N 0.4232(2) 0.78879(13) 0.0903(3) 0.0235(6) Uani 1 1 d .
C8 C 0.3152(3) 0.61505(17) 0.1532(3) 0.0285(8) Uani 1 1 d .
C2 C 0.3286(3) 0.34077(16) 0.0722(3) 0.0266(8) Uani 1 1 d .
C7 C 0.2449(3) 0.50559(17) 0.0903(4) 0.0293(8) Uani 1 1 d .
C11 C 0.3865(3) 0.72911(16) 0.1112(3) 0.0241(7) Uani 1 1 d .
C3 C 0.0000 0.3434(2) -0.2500 0.0243(11) Uani 1 2 d S
C9 C 0.2938(3) 0.67142(19) 0.1927(4) 0.0349(9) Uani 1 1 d .
C12 C 0.4088(3) 0.67185(18) 0.0708(4) 0.0363(10) Uani 1 1 d .
C4 C 0.0000 0.4177(2) -0.2500 0.0216(10) Uani 1 2 d S
C13 C 0.3737(3) 0.61451(19) 0.0939(4) 0.0368(10) Uani 1 1 d .
C10 C 0.3302(3) 0.72872(18) 0.1724(4) 0.0322(9) Uani 1 1 d .
C14 C 0.3944(3) 0.84927(18) 0.1061(4) 0.0367(10) Uani 1 1 d .
C5 C 0.1856(3) 0.4894(2) 0.2164(4) 0.0410(10) Uani 1 1 d .
O5 O 0.05392(19) 0.31477(11) -0.1490(2) 0.0314(6) Uani 1 1 d .
H3 H 0.241(3) 0.5764(17) 0.316(3) 0.027(9) Uiso 1 1 d .
H4 H 0.318(3) 0.7679(17) 0.199(3) 0.027(10) Uiso 1 1 d .
H5 H 0.259(3) 0.4994(16) 0.025(3) 0.026(9) Uiso 1 1 d .
H6 H 0.451(2) 0.9361(17) 0.081(3) 0.027(10) Uiso 1 1 d .
H7 H 0.527(3) 0.7667(18) 0.038(3) 0.033(11) Uiso 1 1 d .
H8 H 0.254(3) 0.6718(18) 0.230(4) 0.041(11) Uiso 1 1 d .
H9 H 0.150(3) 0.4690(19) 0.251(4) 0.049(12) Uiso 1 1 d .
H10 H 0.351(3) 0.8554(19) 0.132(4) 0.040(12) Uiso 1 1 d .
H11 H 0.388(3) 0.576(2) 0.070(4) 0.047(12) Uiso 1 1 d .
H12 H 0.447(3) 0.673(2) 0.026(4) 0.066(15) Uiso 1 1 d .
O6 O 0.4919(6) 0.4647(2) 0.1040(11) 0.269(5) Uani 1 1 d .
H1WB H 0.4452 0.4705 0.0291 0.323 Uiso 1 1 d R
H1W H 0.4605 0.4390 0.1280 0.323 Uiso 1 1 d R
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
C2 O4 Zn2 111.1(2) . .
C1 O1 Zn2 112.1(2) . .
C16 N1 C15 105.8(3) . .
C16 N1 Zn1 118.9(2) . 3
C15 N1 Zn1 135.1(2) . 3
C14 C15 N1 109.3(3) . .
N1 C16 N2 111.8(3) . .
N4 Zn1 N1 105.41(11) . 3_445
N4 Zn1 O2 95.16(12) . .
N1 Zn1 O2 85.70(10) 3_445 .
N4 Zn1 O7 87.89(11) . .
N1 Zn1 O7 102.11(11) 3_445 .
O2 Zn1 O7 170.58(10) . .
N4 Zn1 O3 89.51(11) . .
N1 Zn1 O3 157.98(10) 3_445 .
O2 Zn1 O3 76.75(10) . .
O7 Zn1 O3 94.39(10) . .
N4 Zn1 O5 163.83(10) . .
N1 Zn1 O5 83.98(10) 3_445 .
O2 Zn1 O5 98.70(11) . .
O7 Zn1 O5 77.14(9) . .
O3 Zn1 O5 85.62(10) . .
O1 Zn2 O1 175.62(14) . 2_655
O1 Zn2 O4 94.95(10) . 2_655
O1 Zn2 O4 82.69(10) 2_655 2_655
O1 Zn2 O4 82.69(10) . .
O1 Zn2 O4 94.95(10) 2_655 .
O4 Zn2 O4 115.11(15) 2_655 .
O1 Zn2 O5 87.89(10) . 7
O1 Zn2 O5 95.95(9) 2_655 7
O4 Zn2 O5 151.47(10) 2_655 7
O4 Zn2 O5 93.42(10) . 7
O1 Zn2 O5 95.95(9) . 8_556
O1 Zn2 O5 87.89(10) 2_655 8_556
O4 Zn2 O5 93.42(10) 2_655 8_556
O4 Zn2 O5 151.47(10) . 8_556
O5 Zn2 O5 58.06(12) 7 8_556
O1 Zn2 C3 92.19(7) . 7
O1 Zn2 C3 92.19(7) 2_655 7
O4 Zn2 C3 122.44(8) 2_655 7
O4 Zn2 C3 122.44(8) . 7
O5 Zn2 C3 29.03(6) 7 7
O5 Zn2 C3 29.03(6) 8_556 7
C1 O2 Zn1 115.6(2) . .
C2 O3 Zn1 112.7(2) . .
C4 O7 Zn1 116.2(2) . .
C5 C6 N3 106.3(3) . .
C7 N4 C5 104.8(3) . .
C7 N4 Zn1 123.7(2) . .
C5 N4 Zn1 131.1(2) . .
C7 N3 C6 106.1(3) . .
C7 N3 C8 126.7(3) . .
C6 N3 C8 126.6(3) . .
O2 C1 O1 126.7(3) . .
O2 C1 C2 116.2(3) . .
O1 C1 C2 117.1(3) . .
C16 N2 C14 106.3(3) . .
C16 N2 C11 127.1(3) . .
C14 N2 C11 126.6(3) . .
C9 C8 C13 120.4(3) . .
C9 C8 N3 119.2(3) . .
C13 C8 N3 120.2(3) . .
O3 C2 O4 126.6(3) . .
O3 C2 C1 116.6(3) . .
O4 C2 C1 116.8(3) . .
N4 C7 N3 112.3(3) . .
C10 C11 C12 120.1(3) . .
C10 C11 N2 119.5(3) . .
C12 C11 N2 120.4(3) . .
O5 C3 O5 123.1(4) 2_554 .
O5 C3 C4 118.5(2) 2_554 .
O5 C3 C4 118.5(2) . .
O5 C3 Zn2 61.5(2) 2_554 7
O5 C3 Zn2 61.5(2) . 7
C4 C3 Zn2 180.0 . 7
C8 C9 C10 120.1(4) . .
C13 C12 C11 119.3(4) . .
O7 C4 O7 127.2(4) . 2_554
O7 C4 C3 116.4(2) . .
O7 C4 C3 116.4(2) 2_554 .
C8 C13 C12 119.9(4) . .
C11 C10 C9 120.2(4) . .
C15 C14 N2 106.9(4) . .
C6 C5 N4 110.4(3) . .
C3 O5 Zn1 111.4(2) . .
C3 O5 Zn2 89.4(2) . 7
Zn1 O5 Zn2 158.74(12) . 7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O4 C2 1.256(4) .
O4 Zn2 2.049(2) .
O1 C1 1.247(4) .
O1 Zn2 2.019(2) .
N1 C16 1.310(4) .
N1 C15 1.369(5) .
N1 Zn1 2.076(3) 3
C15 C14 1.339(5) .
C16 N2 1.336(4) .
Zn1 N4 2.057(3) .
Zn1 N1 2.076(3) 3_445
Zn1 O2 2.093(3) .
Zn1 O7 2.108(2) .
Zn1 O3 2.175(3) .
Zn1 O5 2.211(2) .
Zn2 O1 2.019(2) 2_655
Zn2 O4 2.049(2) 2_655
Zn2 O5 2.261(2) 7
Zn2 O5 2.261(2) 8_556
Zn2 C3 2.572(5) 7
O2 C1 1.232(4) .
O3 C2 1.239(4) .
O7 C4 1.243(3) .
C6 C5 1.334(5) .
C6 N3 1.376(5) .
N4 C7 1.309(4) .
N4 C5 1.368(5) .
N3 C7 1.338(4) .
N3 C8 1.431(4) .
C1 C2 1.552(5) .
N2 C14 1.374(4) .
N2 C11 1.429(4) .
C8 C9 1.360(5) .
C8 C13 1.374(5) .
C11 C10 1.364(5) .
C11 C12 1.386(5) .
C3 O5 1.248(3) 2_554
C3 O5 1.248(3) .
C3 C4 1.546(6) .
C3 Zn2 2.572(5) 7
C9 C10 1.382(5) .
C12 C13 1.386(5) .
C4 O7 1.243(3) 2_554
O5 Zn2 2.261(2) 7
