#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:20:13 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180388 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/57/7205701.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_7205701
loop_
_publ_author_name
'Li, Baiyan'
'Zhang, Yiming'
'Li, Guanghua'
'Liu, Dan'
'Chen, Yan'
'Hu, Weiwei'
'Shi, Zhan'
'Feng, Shouhua'
_publ_section_title
;
 Design and construction of coordination polymers by
 2,2′-dinitro-4,4′-biphenyldicarboxylate and
 imidazole-based ligands: diverse structures based on different metal
 ions
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2457
_journal_paper_doi               10.1039/c0ce00682c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C38 H26 N8 O16 Zn2'
_chemical_formula_sum            'C38 H26 N8 O16 Zn2'
_chemical_formula_weight         981.41
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.237(4)
_cell_length_b                   7.5997(15)
_cell_length_c                   26.035(5)
_cell_measurement_reflns_used    4322
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.99
_cell_volume                     3806.2(13)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-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  0.0974
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            32272
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.350
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0313P)²+8.7294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                3221
_reflns_number_total             4322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00682c.txt
_cod_data_source_block           compound-5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3806.3(13)
_cod_original_sg_symbol_H-M      pbca
_cod_database_code               7205701
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.197420(19) 0.78752(5) 1.020060(13) 0.01220(11) Uani 1 1 d . . .
O1 O 0.17458(12) 0.6346(3) 0.96139(8) 0.0151(5) Uani 1 1 d . . .
O2 O 0.27779(12) 0.4978(3) 0.96414(8) 0.0157(5) Uani 1 1 d . . .
O3 O 0.21156(11) 0.1695(3) 0.55344(8) 0.0162(5) Uani 1 1 d . . .
O4 O 0.17359(13) -0.0992(3) 0.57640(8) 0.0188(5) Uani 1 1 d . . .
O5 O 0.00369(15) 0.4524(6) 0.83706(11) 0.0679(13) Uani 1 1 d . . .
O6 O 0.03651(13) 0.3873(4) 0.76082(9) 0.0323(7) Uani 1 1 d . . .
O7 O 0.12056(13) -0.2188(3) 0.75416(9) 0.0218(5) Uani 1 1 d . . .
O8 O 0.09784(13) -0.0057(3) 0.80688(8) 0.0237(6) Uani 1 1 d . . .
N1 N 0.04855(15) 0.4131(4) 0.80584(11) 0.0270(7) Uani 1 1 d . . .
N2 N 0.11905(14) -0.0619(4) 0.76545(10) 0.0165(6) Uani 1 1 d . . .
N3 N 0.11506(14) 0.9286(4) 1.04429(10) 0.0154(6) Uani 1 1 d . . .
N4 N 0.03943(14) 1.1437(4) 1.05441(10) 0.0177(6) Uani 1 1 d . . .
C1 C 0.16936(17) 0.3021(4) 0.79594(11) 0.0140(7) Uani 1 1 d . . .
C2 C 0.11994(17) 0.3907(5) 0.82528(12) 0.0168(7) Uani 1 1 d . . .
C3 C 0.13492(17) 0.4590(4) 0.87344(12) 0.0165(7) Uani 1 1 d . . .
H3 H 0.1007 0.5169 0.8921 0.080 Uiso 1 1 calc . . .
C4 C 0.20141(17) 0.4402(4) 0.89363(11) 0.0130(6) Uani 1 1 d . . .
C5 C 0.25119(17) 0.3488(4) 0.86576(11) 0.0135(6) Uani 1 1 d . . .
H5 H 0.2956 0.3338 0.8792 0.080 Uiso 1 1 calc . . .
C6 C 0.23501(17) 0.2794(4) 0.81770(11) 0.0152(7) Uani 1 1 d . . .
H6 H 0.2687 0.2166 0.7998 0.080 Uiso 1 1 calc . . .
C7 C 0.22017(17) 0.5284(4) 0.94397(11) 0.0137(7) Uani 1 1 d . . .
C8 C 0.16029(16) 0.2390(4) 0.74157(11) 0.0142(7) Uani 1 1 d . . .
C9 C 0.14421(16) 0.0669(4) 0.72713(11) 0.0136(7) Uani 1 1 d . . .
C10 C 0.15112(16) 0.0086(4) 0.67696(12) 0.0140(7) Uani 1 1 d . . .
H10 H 0.1413 -0.1078 0.6687 0.080 Uiso 1 1 calc . . .
C11 C 0.17283(16) 0.1248(4) 0.63914(11) 0.0132(7) Uani 1 1 d . . .
C12 C 0.18528(16) 0.3001(4) 0.65181(12) 0.0165(7) Uani 1 1 d . . .
H12 H 0.1972 0.3803 0.6263 0.080 Uiso 1 1 calc . . .
C13 C 0.17990(17) 0.3553(4) 0.70270(12) 0.0174(7) Uani 1 1 d . . .
H13 H 0.1896 0.4719 0.7109 0.080 Uiso 1 1 calc . . .
C14 C 0.18680(16) 0.0586(4) 0.58510(11) 0.0126(7) Uani 1 1 d . . .
C15 C 0.09355(17) 1.0830(4) 1.02661(12) 0.0167(7) Uani 1 1 d . . .
H15 H 0.1132 1.1416 0.9988 0.080 Uiso 1 1 calc . . .
C16 C 0.07181(19) 0.8894(4) 1.08573(13) 0.0206(8) Uani 1 1 d . . .
H16 H 0.0744 0.7884 1.1058 0.080 Uiso 1 1 calc . . .
C17 C 0.02561(19) 1.0215(5) 1.09217(13) 0.0233(8) Uani 1 1 d . . .
H17 H -0.0088 1.0285 1.1172 0.080 Uiso 1 1 calc . . .
C18 C 0.00261(18) 1.3121(4) 1.04893(13) 0.0211(8) Uani 1 1 d . . .
H18A H 0.0120 1.3836 1.0790 0.080 Uiso 1 1 calc . . .
H18B H -0.0470 1.2891 1.0481 0.080 Uiso 1 1 calc . . .
C19 C 0.02215(18) 1.4157(5) 1.00162(13) 0.0212(8) Uani 1 1 d . . .
H19A H 0.0146 1.3444 0.9712 0.080 Uiso 1 1 calc . . .
H19B H 0.0710 1.4466 1.0030 0.080 Uiso 1 1 calc . . .
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
O1 Zn1 O3 129.39(9) . 2_565 ?
O1 Zn1 N3 112.43(10) . . ?
O3 Zn1 N3 118.03(10) 2_565 . ?
O1 Zn1 O4 95.21(9) . 7_566 ?
O3 Zn1 O4 89.94(9) 2_565 7_566 ?
N3 Zn1 O4 88.41(10) . 7_566 ?
O1 Zn1 O2 87.94(9) . 8_665 ?
O3 Zn1 O2 88.80(9) 2_565 8_665 ?
N3 Zn1 O2 89.50(10) . 8_665 ?
O4 Zn1 O2 176.70(8) 7_566 8_665 ?
C7 O1 Zn1 119.7(2) . . ?
C7 O2 Zn1 127.0(2) . 8_655 ?
C14 O3 Zn1 136.4(2) . 2_564 ?
C14 O4 Zn1 137.6(2) . 7_565 ?
O6 N1 O5 123.2(3) . . ?
O6 N1 C2 119.5(3) . . ?
O5 N1 C2 117.2(3) . . ?
O7 N2 O8 123.7(3) . . ?
O7 N2 C9 118.3(3) . . ?
O8 N2 C9 118.1(3) . . ?
C15 N3 C16 105.7(3) . . ?
C15 N3 Zn1 127.4(2) . . ?
C16 N3 Zn1 126.7(2) . . ?
C15 N4 C17 107.5(3) . . ?
C15 N4 C18 128.1(3) . . ?
C17 N4 C18 124.3(3) . . ?
C2 C1 C6 117.1(3) . . ?
C2 C1 C8 126.2(3) . . ?
C6 C1 C8 116.6(3) . . ?
C3 C2 C1 122.3(3) . . ?
C3 C2 N1 117.5(3) . . ?
C1 C2 N1 120.2(3) . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 C7 120.6(3) . . ?
C3 C4 C7 120.1(3) . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 121.3(3) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
O2 C7 O1 125.3(3) . . ?
O2 C7 C4 119.5(3) . . ?
O1 C7 C4 115.1(3) . . ?
C9 C8 C13 117.3(3) . . ?
C9 C8 C1 125.3(3) . . ?
C13 C8 C1 116.7(3) . . ?
C10 C9 C8 122.1(3) . . ?
C10 C9 N2 117.1(3) . . ?
C8 C9 N2 120.7(3) . . ?
C9 C10 C11 119.7(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 119.5(3) . . ?
C10 C11 C14 120.0(3) . . ?
C12 C11 C14 120.4(3) . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 121.2(3) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
O4 C14 O3 126.6(3) . . ?
O4 C14 C11 116.8(3) . . ?
O3 C14 C11 116.6(3) . . ?
N3 C15 N4 110.9(3) . . ?
N3 C15 H15 124.5 . . ?
N4 C15 H15 124.5 . . ?
C17 C16 N3 109.3(3) . . ?
C17 C16 H16 125.4 . . ?
N3 C16 H16 125.4 . . ?
C16 C17 N4 106.6(3) . . ?
C16 C17 H17 126.7 . . ?
N4 C17 H17 126.7 . . ?
N4 C18 C19 114.4(3) . . ?
N4 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
N4 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C18 C19 C19 109.9(3) . 5_587 ?
C18 C19 H19A 109.7 . . ?
C19 C19 H19A 109.7 5_587 . ?
C18 C19 H19B 109.7 . . ?
C19 C19 H19B 109.7 5_587 . ?
H19A C19 H19B 108.2 . . ?
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 O1 1.969(2) . ?
Zn1 O3 1.982(2) 2_565 ?
Zn1 N3 2.014(3) . ?
Zn1 O4 2.100(2) 7_566 ?
Zn1 O2 2.214(2) 8_665 ?
O1 C7 1.275(4) . ?
O2 C7 1.248(4) . ?
O2 Zn1 2.214(2) 8_655 ?
O3 C14 1.272(4) . ?
O3 Zn1 1.982(2) 2_564 ?
O4 C14 1.246(4) . ?
O4 Zn1 2.100(2) 7_565 ?
O5 N1 1.223(4) . ?
O6 N1 1.211(3) . ?
O7 N2 1.229(3) . ?
O8 N2 1.230(3) . ?
N1 C2 1.474(4) . ?
N2 C9 1.479(4) . ?
N3 C15 1.327(4) . ?
N3 C16 1.394(4) . ?
N4 C15 1.349(4) . ?
N4 C17 1.379(4) . ?
N4 C18 1.469(4) . ?
C1 C2 1.393(4) . ?
C1 C6 1.395(4) . ?
C1 C8 1.505(4) . ?
C2 C3 1.387(4) . ?
C3 C4 1.390(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(4) . ?
C4 C7 1.515(4) . ?
C5 C6 1.393(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C9 1.396(5) . ?
C8 C13 1.396(5) . ?
C9 C10 1.386(4) . ?
C10 C11 1.386(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.393(5) . ?
C11 C14 1.518(4) . ?
C12 C13 1.394(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.351(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.509(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C19 1.541(7) 5_587 ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
