#------------------------------------------------------------------------------
#$Date: 2016-02-13 13:50:18 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/17/7221769.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_7221769
loop_
_publ_author_name
'Zhang, Na'
'Zhang, Jian-Yong'
'Jia, qin xiang'
'Deng, Wei'
'Gao, En-Qing'
_publ_section_title
;
 Solvent-controlled Structural Diversity Observed in Three Cu(II) MOFs
 with 2,2'-dinitro-biphenyl-4,4'-dicarboxylate Ligand: Synthesis,
 Structures and Magnetism
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA10459A
_journal_year                    2015
_chemical_formula_sum            'C30 H48 Cu N6 O15'
_chemical_formula_weight         796.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-22 deposited with the CCDC.
2015-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   45.646(7)
_cell_length_b                   45.646(7)
_cell_length_c                   10.915(2)
_cell_measurement_reflns_used    12276
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      69.758
_cell_measurement_theta_min      3.866
_cell_volume                     19695(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22302
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.8814
_exptl_absorpt_correction_T_min  0.8360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7542
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
;
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         7632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0677
_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)+(0.1451P)²+11.2650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1971
_refine_ls_wR_factor_ref         0.2016
_reflns_number_gt                6617
_reflns_number_total             7632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra10459a2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7221769
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Cu1 Cu 0.154622(7) 0.309266(8) 0.41905(3) 0.03857(17) Uani 1 1 d .
O1 O 0.11423(5) 0.28898(5) 0.3160(2) 0.0550(6) Uani 1 1 d .
C1 C 0.11196(7) 0.30266(8) 0.2190(3) 0.0512(7) Uani 1 1 d .
C2 C 0.07860(7) 0.28483(8) 0.1531(3) 0.0505(7) Uani 1 1 d .
C8 C -0.01661(6) 0.23549(7) -0.0316(3) 0.0443(6) Uani 1 1 d .
C6 C 0.04364(6) 0.28160(7) -0.0133(3) 0.0441(6) Uani 1 1 d .
C5 C 0.01668(6) 0.25182(7) 0.0315(3) 0.0435(6) Uani 1 1 d .
C7 C 0.07458(7) 0.29801(7) 0.0455(3) 0.0447(6) Uani 1 1 d .
H7A H 0.0924 0.3177 0.0127 0.054 Uiso 1 1 calc R
C3 C 0.05271(9) 0.25486(10) 0.1994(4) 0.0733(12) Uani 1 1 d .
H3A H 0.0559 0.2452 0.2695 0.088 Uiso 1 1 calc R
C4 C 0.02178(8) 0.23945(8) 0.1389(3) 0.0637(9) Uani 1 1 d .
O5 O 0.06725(12) 0.30686(14) -0.1907(4) 0.0660(13) Uani 0.50 1 d P
O6 O 0.01519(11) 0.29171(12) -0.1648(4) 0.0607(12) Uani 0.50 1 d P
N1 N 0.04221(12) 0.29511(14) -0.1270(5) 0.0518(12) Uani 0.50 1 d P
O2 O 0.13487(5) 0.32952(6) 0.1708(2) 0.0547(5) Uani 1 1 d .
C10 C -0.07459(7) 0.22344(7) -0.0449(3) 0.0460(6) Uani 1 1 d .
H10A H -0.0924 0.2251 -0.0116 0.055 Uiso 1 1 calc R
C11 C -0.07843(7) 0.20638(8) -0.1543(3) 0.0510(7) Uani 1 1 d .
C9 C -0.04365(6) 0.23782(7) 0.0130(3) 0.0438(6) Uani 1 1 d .
C12 C -0.05261(9) 0.20242(12) -0.1991(4) 0.0745(12) Uani 1 1 d .
H12A H -0.0558 0.1895 -0.2690 0.089 Uiso 1 1 calc R
C13 C -0.02178(8) 0.21780(11) -0.1395(3) 0.0637(10) Uani 1 1 d .
OW1 O 0.13448(9) 0.26914(8) 0.5472(3) 0.0912(10) Uani 1 1 d .
C14 C -0.11191(7) 0.19075(7) -0.2192(3) 0.0503(7) Uani 1 1 d .
O4 O -0.11419(5) 0.17484(6) -0.3166(2) 0.0549(6) Uani 1 1 d .
O3 O -0.13482(5) 0.19479(6) -0.1710(2) 0.0546(5) Uani 1 1 d .
N2' N 0.00118(12) 0.20772(16) -0.1813(5) 0.0616(15) Uani 0.50 1 d P
O7' O 0.02770(12) 0.21595(17) -0.1273(7) 0.091(2) Uani 0.50 1 d P
O8' O -0.0035(2) 0.1947(4) -0.2825(9) 0.176(6) Uani 0.50 1 d P
N2 N -0.04208(12) 0.25301(14) 0.1269(4) 0.0480(11) Uani 0.50 1 d P
O8 O -0.06741(12) 0.23937(15) 0.1916(4) 0.0644(13) Uani 0.50 1 d P
N1' N -0.00112(12) 0.20665(14) 0.1829(5) 0.0559(14) Uani 0.50 1 d P
O7 O -0.01516(10) 0.27658(12) 0.1649(4) 0.0592(12) Uani 0.50 1 d P
O6' O -0.02759(12) 0.18817(13) 0.1264(6) 0.089(2) Uani 0.50 1 d P
O5' O 0.00345(19) 0.1977(3) 0.2810(8) 0.164(5) Uani 0.50 1 d P
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
O3 Cu1 O2 89.33(11) 8 16
O3 Cu1 O4 167.87(9) 8 11
O2 Cu1 O4 88.93(11) 16 11
O3 Cu1 O1 88.99(11) 8 .
O2 Cu1 O1 167.77(9) 16 .
O4 Cu1 O1 90.19(11) 11 .
O3 Cu1 OW1 97.95(12) 8 .
O2 Cu1 OW1 98.09(12) 16 .
O4 Cu1 OW1 94.17(12) 11 .
O1 Cu1 OW1 94.13(12) . .
O3 Cu1 Cu1 84.19(7) 8 16
O2 Cu1 Cu1 84.15(7) 16 16
O4 Cu1 Cu1 83.69(7) 11 16
O1 Cu1 Cu1 83.63(7) . 16
OW1 Cu1 Cu1 176.89(11) . 16
C1 O1 Cu1 122.78(19) . .
O1 C1 O2 126.8(2) . .
O1 C1 C2 116.5(3) . .
O2 C1 C2 116.7(3) . .
C7 C2 C3 120.8(2) . .
C7 C2 C1 119.5(3) . .
C3 C2 C1 119.7(3) . .
C9 C8 C13 116.6(2) . .
C9 C8 C5 121.9(2) . .
C13 C8 C5 121.5(3) . .
C7 C6 C5 122.2(3) . .
C7 C6 N1 115.6(3) . .
C5 C6 N1 121.9(3) . .
C4 C5 C6 117.0(2) . .
C4 C5 C8 122.1(3) . .
C6 C5 C8 120.8(2) . .
C2 C7 C6 119.0(3) . .
C2 C3 C4 118.5(3) . .
C5 C4 C3 122.5(3) . .
C5 C4 N1' 122.6(3) . .
C3 C4 N1' 113.6(3) . .
O5 N1 O6 121.8(5) . .
O5 N1 C6 117.5(5) . .
O6 N1 C6 120.3(5) . .
C1 O2 Cu1 122.53(18) . 16
C9 C10 C11 118.3(3) . .
C12 C11 C10 120.4(2) . .
C12 C11 C14 120.5(3) . .
C10 C11 C14 119.0(3) . .
C8 C9 C10 123.0(3) . .
C8 C9 N2 121.5(3) . .
C10 C9 N2 115.3(3) . .
C11 C12 C13 119.3(3) . .
C8 C13 C12 122.2(3) . .
C8 C13 N2' 121.8(3) . .
C12 C13 N2' 114.5(3) . .
O4 C14 O3 126.7(2) . .
O4 C14 C11 116.2(3) . .
O3 C14 C11 117.0(3) . .
C14 O4 Cu1 122.75(19) . 12
C14 O3 Cu1 122.53(18) . 6_454
O8' N2' O7' 119.3(6) . .
O8' N2' C13 118.2(6) . .
O7' N2' C13 121.7(4) . .
O8 N2 O7 121.7(5) . .
O8 N2 C9 117.1(5) . .
O7 N2 C9 120.7(4) . .
O5' N1' O6' 119.3(6) . .
O5' N1' C4 120.0(5) . .
O6' N1' C4 120.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.9436(18) 8
Cu1 O2 1.9448(18) 16
Cu1 O4 1.9515(18) 11
Cu1 O1 1.9533(18) .
Cu1 OW1 2.115(3) .
Cu1 Cu1 2.6686(7) 16
O1 C1 1.259(4) .
C1 O2 1.261(4) .
C1 C2 1.503(3) .
C2 C7 1.373(4) .
C2 C3 1.381(5) .
C8 C9 1.379(4) .
C8 C13 1.380(4) .
C8 C5 1.485(3) .
C6 C7 1.382(4) .
C6 C5 1.389(4) .
C6 N1 1.402(6) .
C5 C4 1.371(4) .
C3 C4 1.389(4) .
C4 N1' 1.414(6) .
O5 N1 1.210(7) .
O6 N1 1.234(7) .
O2 Cu1 1.9448(18) 16
C10 C9 1.378(4) .
C10 C11 1.387(4) .
C11 C12 1.369(5) .
C11 C14 1.502(3) .
C9 N2 1.408(6) .
C12 C13 1.381(4) .
C13 N2' 1.414(6) .
C14 O4 1.262(4) .
C14 O3 1.263(4) .
O4 Cu1 1.9515(18) 12
O3 Cu1 1.9439(18) 6_454
N2' O8' 1.222(9) .
N2' O7' 1.224(7) .
N2 O8 1.226(7) .
N2 O7 1.232(6) .
N1' O5' 1.200(9) .
N1' O6' 1.238(7) .
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
_platon_squeeze_void_content
1 -0.008 -0.005 -0.095 13337 3923 ' '
