#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:20:13 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180388 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/57/7205700.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_7205700
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 H28 Cu3 N8 O18'
_chemical_formula_sum            'C38 H28 Cu3 N8 O18'
_chemical_formula_weight         1075.30
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2565(17)
_cell_length_b                   10.422(2)
_cell_length_c                   23.990(5)
_cell_measurement_reflns_used    4667
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.16
_cell_volume                     2050.3(7)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            19611
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.633
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.845
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0788P)²+3.6722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1640
_reflns_number_gt                3306
_reflns_number_total             4667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00682c.txt
_cod_data_source_block           compound-4
_cod_depositor_comments
;
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        2050.2(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7205700
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.64595(6) 0.82533(6) 0.02669(2) 0.03500(19) Uani 1 1 d . . .
Cu2 Cu -1.0000 1.0000 0.0000 0.0389(2) Uani 1 2 d S . .
O1 O -0.7856(4) 0.7855(4) 0.08668(15) 0.0433(9) Uani 1 1 d . . .
O2 O -1.0301(4) 0.8672(4) 0.05430(16) 0.0539(11) Uani 1 1 d . . .
O3 O -1.5360(4) 0.6810(3) 0.45691(14) 0.0426(8) Uani 1 1 d . . .
O4 O -1.5542(4) 0.4734(3) 0.43143(14) 0.0392(8) Uani 1 1 d . . .
O5 O -0.8921(6) 0.6085(6) 0.32444(18) 0.0834(16) Uani 1 1 d . . .
O6 O -0.7419(5) 0.5519(5) 0.26239(19) 0.0718(14) Uani 1 1 d . . .
O7 O -1.4038(6) 0.3696(5) 0.24632(19) 0.0714(13) Uani 1 1 d . . .
O8 O -1.1748(5) 0.4413(4) 0.22641(16) 0.0566(11) Uani 1 1 d . . .
O9 O -0.7781(5) 0.9649(5) 0.0025(2) 0.0688(15) Uani 1 1 d . . .
N1 N -0.8612(6) 0.6069(5) 0.27685(19) 0.0506(12) Uani 1 1 d . . .
N2 N -1.2914(6) 0.4462(4) 0.25286(18) 0.0430(10) Uani 1 1 d . . .
N3 N -0.5135(5) 0.6765(4) 0.05465(17) 0.0358(9) Uani 1 1 d . . .
N4 N -0.3040(5) 0.5434(4) 0.06331(19) 0.0442(11) Uani 1 1 d . . .
C1 C -1.1329(6) 0.6988(4) 0.2411(2) 0.0341(10) Uani 1 1 d . . .
C2 C -0.9710(6) 0.6727(5) 0.23363(19) 0.0357(11) Uani 1 1 d . . .
C3 C -0.9053(5) 0.7073(5) 0.1853(2) 0.0350(11) Uani 1 1 d . . .
H3 H -0.7977 0.6869 0.1811 0.080 Uiso 1 1 calc . . .
C4 C -1.0010(5) 0.7728(4) 0.14300(19) 0.0305(10) Uani 1 1 d . . .
C5 C -1.1617(5) 0.8021(5) 0.1502(2) 0.0353(11) Uani 1 1 d . . .
H5 H -1.2265 0.8467 0.1224 0.080 Uiso 1 1 calc . . .
C6 C -1.2258(6) 0.7651(5) 0.1987(2) 0.0391(11) Uani 1 1 d . . .
H6 H -1.3335 0.7852 0.2028 0.080 Uiso 1 1 calc . . .
C7 C -0.9315(6) 0.8133(5) 0.0906(2) 0.0350(11) Uani 1 1 d . . .
C8 C -1.2146(6) 0.6622(5) 0.2910(2) 0.0367(11) Uani 1 1 d . . .
C9 C -1.2979(6) 0.5471(5) 0.29524(19) 0.0345(10) Uani 1 1 d . . .
C10 C -1.3906(6) 0.5222(5) 0.3387(2) 0.0365(11) Uani 1 1 d . . .
H10 H -1.4429 0.4435 0.3405 0.080 Uiso 1 1 calc . . .
C11 C -1.4054(6) 0.6140(5) 0.37938(19) 0.0349(10) Uani 1 1 d . . .
C12 C -1.3257(7) 0.7309(5) 0.3754(2) 0.0473(13) Uani 1 1 d . . .
H12 H -1.3351 0.7942 0.4021 0.080 Uiso 1 1 calc . . .
C13 C -1.2329(7) 0.7539(5) 0.3320(2) 0.0494(14) Uani 1 1 d . . .
H13 H -1.1813 0.8329 0.3302 0.080 Uiso 1 1 calc . . .
C14 C -1.5062(5) 0.5858(5) 0.42627(19) 0.0353(11) Uani 1 1 d . . .
C15 C -0.3724(6) 0.6483(5) 0.0370(2) 0.0446(13) Uani 1 1 d . . .
H15 H -0.3258 0.6947 0.0098 0.080 Uiso 1 1 calc . . .
C16 C -0.5344(6) 0.5870(5) 0.0952(2) 0.0430(12) Uani 1 1 d . . .
H16 H -0.6230 0.5837 0.1158 0.080 Uiso 1 1 calc . . .
C17 C -0.4068(6) 0.5043(5) 0.1008(2) 0.0466(13) Uani 1 1 d . . .
H17 H -0.3921 0.4348 0.1252 0.080 Uiso 1 1 calc . . .
C18 C -0.1463(7) 0.4847(6) 0.0558(3) 0.0588(16) Uani 1 1 d . . .
H18A H -0.1587 0.3922 0.0539 0.080 Uiso 1 1 calc . . .
H18B H -0.0682 0.5048 0.0880 0.080 Uiso 1 1 calc . . .
C19 C -0.0818(6) 0.5315(6) 0.0033(3) 0.0502(14) Uani 1 1 d . . .
H19A H -0.0686 0.6239 0.0050 0.080 Uiso 1 1 calc . . .
H19B H -0.1594 0.5113 -0.0291 0.080 Uiso 1 1 calc . . .
H1A H -0.766(9) 1.000(7) -0.026(3) 0.080 Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cu Cu 0.3201 1.2651 '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
O9 Cu1 N3 177.45(15) . . ?
O9 Cu1 O1 91.17(15) . . ?
N3 Cu1 O1 86.28(14) . . ?
O9 Cu1 O3 94.08(16) . 4_675 ?
N3 Cu1 O3 88.34(15) . 4_675 ?
O1 Cu1 O3 163.37(16) . 4_675 ?
O9 Cu1 O4 88.74(18) . 2_355 ?
N3 Cu1 O4 92.05(15) . 2_355 ?
O1 Cu1 O4 105.10(14) . 2_355 ?
O3 Cu1 O4 90.80(13) 4_675 2_355 ?
O9 Cu2 O9 180.0(3) . 3_375 ?
O9 Cu2 O2 92.34(15) . . ?
O9 Cu2 O2 87.66(15) 3_375 . ?
O9 Cu2 O2 87.66(15) . 3_375 ?
O9 Cu2 O2 92.34(15) 3_375 3_375 ?
O2 Cu2 O2 180.0(2) . 3_375 ?
O9 Cu2 H1A 22(2) . . ?
O9 Cu2 H1A 158(2) 3_375 . ?
O2 Cu2 H1A 113(2) . . ?
O2 Cu2 H1A 67(2) 3_375 . ?
C7 O1 Cu1 130.5(3) . . ?
C7 O2 Cu2 131.6(3) . . ?
C14 O3 Cu1 126.5(3) . 4_476 ?
C14 O4 Cu1 115.8(3) . 2_345 ?
Cu2 O9 Cu1 134.3(2) . . ?
Cu2 O9 H1A 96(5) . . ?
Cu1 O9 H1A 120(6) . . ?
O5 N1 O6 123.0(5) . . ?
O5 N1 C2 119.0(5) . . ?
O6 N1 C2 118.1(4) . . ?
O8 N2 O7 122.9(4) . . ?
O8 N2 C9 119.2(4) . . ?
O7 N2 C9 118.0(4) . . ?
C15 N3 C16 105.4(4) . . ?
C15 N3 Cu1 122.8(3) . . ?
C16 N3 Cu1 131.7(3) . . ?
C15 N4 C17 106.9(4) . . ?
C15 N4 C18 127.4(5) . . ?
C17 N4 C18 125.7(5) . . ?
C6 C1 C2 117.3(4) . . ?
C6 C1 C8 117.0(4) . . ?
C2 C1 C8 125.7(4) . . ?
C3 C2 C1 122.1(4) . . ?
C3 C2 N1 116.4(4) . . ?
C1 C2 N1 121.5(4) . . ?
C2 C3 C4 119.6(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 C7 120.6(4) . . ?
C5 C4 C7 120.3(4) . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C1 C6 C5 121.5(4) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
O1 C7 O2 127.1(4) . . ?
O1 C7 C4 117.5(4) . . ?
O2 C7 C4 115.3(4) . . ?
C9 C8 C13 116.4(4) . . ?
C9 C8 C1 123.5(4) . . ?
C13 C8 C1 119.2(4) . . ?
C10 C9 C8 122.4(4) . . ?
C10 C9 N2 117.0(4) . . ?
C8 C9 N2 120.6(4) . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 118.4(4) . . ?
C10 C11 C14 119.7(4) . . ?
C12 C11 C14 121.9(4) . . ?
C13 C12 C11 120.7(5) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C8 121.8(5) . . ?
C12 C13 H13 119.1 . . ?
C8 C13 H13 119.1 . . ?
O4 C14 O3 126.0(4) . . ?
O4 C14 C11 117.8(4) . . ?
O3 C14 C11 116.1(4) . . ?
N3 C15 N4 111.5(4) . . ?
N3 C15 H15 124.3 . . ?
N4 C15 H15 124.3 . . ?
C17 C16 N3 110.0(4) . . ?
C17 C16 H16 125.0 . . ?
N3 C16 H16 125.0 . . ?
C16 C17 N4 106.3(4) . . ?
C16 C17 H17 126.9 . . ?
N4 C17 H17 126.9 . . ?
N4 C18 C19 111.9(5) . . ?
N4 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
N4 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 C19 110.6(6) . 3_565 ?
C18 C19 H19A 109.5 . . ?
C19 C19 H19A 109.5 3_565 . ?
C18 C19 H19B 109.5 . . ?
C19 C19 H19B 109.5 3_565 . ?
H19A C19 H19B 108.1 . . ?
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
Cu1 O9 1.869(4) . ?
Cu1 N3 1.970(4) . ?
Cu1 O1 1.990(3) . ?
Cu1 O3 1.996(3) 4_675 ?
Cu1 O4 2.395(4) 2_355 ?
Cu2 O9 1.863(4) . ?
Cu2 O9 1.863(4) 3_375 ?
Cu2 O2 1.936(3) . ?
Cu2 O2 1.936(3) 3_375 ?
Cu2 H1A 2.10(8) . ?
O1 C7 1.253(5) . ?
O2 C7 1.254(6) . ?
O3 C14 1.275(6) . ?
O3 Cu1 1.996(3) 4_476 ?
O4 C14 1.248(6) . ?
O4 Cu1 2.395(4) 2_345 ?
O5 N1 1.199(6) . ?
O6 N1 1.224(6) . ?
O7 N2 1.220(6) . ?
O8 N2 1.215(5) . ?
O9 H1A 0.79(8) . ?
N1 C2 1.466(6) . ?
N2 C9 1.468(6) . ?
N3 C15 1.318(6) . ?
N3 C16 1.373(6) . ?
N4 C15 1.353(7) . ?
N4 C17 1.368(6) . ?
N4 C18 1.468(6) . ?
C1 C6 1.385(7) . ?
C1 C2 1.396(6) . ?
C1 C8 1.491(6) . ?
C2 C3 1.384(6) . ?
C3 C4 1.390(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(6) . ?
C4 C7 1.501(6) . ?
C5 C6 1.388(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C9 1.392(7) . ?
C8 C13 1.393(7) . ?
C9 C10 1.388(6) . ?
C10 C11 1.381(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(7) . ?
C11 C14 1.504(6) . ?
C12 C13 1.382(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.356(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.504(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C19 1.527(9) 3_565 ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
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
O9 H1A O4 0.79(8) 2.15(8) 2.733(5) 132(7) 4_675
O9 H1A O2 0.79(8) 2.23(7) 2.631(5) 113(7) 3_375
