#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/61/7206121.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_7206121
loop_
_publ_author_name
'Pang, Yu'
'Tian, Dan'
'Zhu, Xiao-Fei'
'Luo, Yu-Hui'
'Zheng, Xiang'
'Zhang, Hong'
_publ_section_title
;
 Copper(ii) and nickel(ii) coordination polymers assembled from
 2,4-dibenzoylisophthalic acid and different N-donor co-ligands:
 syntheses, crystal structures, and magnetic properties
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              5142
_journal_paper_doi               10.1039/c0ce00839g
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C54 H32 Cu2 N2 O12'
_chemical_formula_sum            'C54 H32 Cu2 N2 O12'
_chemical_formula_weight         1027.90
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   14.0995(10)
_cell_length_b                   14.0995(10)
_cell_length_c                   20.050(2)
_cell_measurement_reflns_used    4007
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      1.67
_cell_volume                     3451.9(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'ω 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  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17706
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.090
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4095
_refine_ls_number_restraints     632
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0671
_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)+(0.1231P)²+6.2174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1780
_refine_ls_wR_factor_ref         0.1931
_reflns_number_gt                3418
_reflns_number_total             4099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00839g.txt
_cod_data_source_block           complex1
_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.

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3451.8(5)
_cod_original_sg_symbol_Hall     'P 32 2" '
_cod_database_code               7206121
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
'y, x, -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
C1 C 0.5821(7) 0.1214(7) 0.7684(4) 0.0315(14) Uani 1 1 d U . .
C2 C 0.6308(7) 0.2042(7) 0.8244(4) 0.0348(14) Uani 1 1 d U . .
C3 C 0.5674(7) 0.2421(7) 0.8558(4) 0.0319(15) Uani 1 1 d U . .
H3 H 0.4944 0.2133 0.8436 0.038 Uiso 1 1 calc RU . .
C4 C 0.6114(7) 0.3212(8) 0.9044(4) 0.0357(14) Uani 1 1 d U . .
C5 C 0.7187(8) 0.3561(8) 0.9274(5) 0.0500(17) Uani 1 1 d U . .
C6 C 0.7649(9) 0.4224(11) 0.9900(7) 0.065(2) Uani 1 1 d U . .
C7 C 0.7818(8) 0.3204(9) 0.8957(5) 0.0473(15) Uani 1 1 d U . .
H7 H 0.8535 0.3461 0.9096 0.057 Uiso 1 1 calc RU . .
C8 C 0.7394(7) 0.2458(8) 0.8428(5) 0.0411(16) Uani 1 1 d U . .
C9 C 0.8207(8) 0.2194(8) 0.8089(5) 0.0460(17) Uani 1 1 d U . .
C10 C 0.8780(8) 0.2808(9) 0.7502(5) 0.0535(18) Uani 1 1 d U . .
C11 C 0.8585(9) 0.3592(10) 0.7202(6) 0.061(2) Uani 1 1 d U . .
H11 H 0.8088 0.3764 0.7394 0.074 Uiso 1 1 calc RU . .
C12 C 0.9110(10) 0.4096(12) 0.6641(7) 0.081(3) Uani 1 1 d U . .
H12 H 0.8954 0.4598 0.6442 0.097 Uiso 1 1 calc RU . .
C13 C 0.9837(12) 0.3903(12) 0.6362(7) 0.086(3) Uani 1 1 d U . .
H13 H 1.0175 0.4267 0.5970 0.103 Uiso 1 1 calc RU . .
C14 C 1.0105(10) 0.3201(11) 0.6624(6) 0.076(3) Uani 1 1 d U . .
H14 H 1.0644 0.3096 0.6428 0.091 Uiso 1 1 calc RU . .
C15 C 0.9564(9) 0.2624(11) 0.7200(6) 0.068(2) Uani 1 1 d U . .
H15 H 0.9728 0.2116 0.7383 0.082 Uiso 1 1 calc RU . .
C16 C 0.4491(7) -0.1771(6) 0.7322(4) 0.0270(16) Uani 1 1 d U . .
C17 C 0.2409(7) 0.0197(9) 0.7222(5) 0.045(2) Uani 1 1 d U . .
H17 H 0.2799 0.0321 0.7617 0.054 Uiso 1 1 calc RU . .
C18 C 0.1435(7) 0.0226(9) 0.7234(5) 0.0478(19) Uani 1 1 d U . .
H18 H 0.1202 0.0398 0.7627 0.057 Uiso 1 1 calc RU . .
C19 C 0.0825(8) 0.0000 0.6667 0.038(2) Uani 1 2 d SU . .
C20 C -0.0242(8) 0.0000 0.6667 0.040(2) Uani 1 2 d SU . .
C21 C -0.0923(7) -0.0346(8) 0.7214(4) 0.0402(18) Uani 1 1 d U . .
H21 H -0.0724 -0.0574 0.7598 0.048 Uiso 1 1 calc RU . .
C22 C -0.1896(7) -0.0350(8) 0.7187(5) 0.0379(18) Uani 1 1 d U . .
H22 H -0.2357 -0.0615 0.7556 0.045 Uiso 1 1 calc RU . .
C23 C 0.8503(7) 0.5249(7) 0.9965(5) 0.080(2) Uani 1 1 d GU . .
C24 C 0.8997(8) 0.5938(9) 0.9423(4) 0.097(3) Uani 1 1 d GU . .
H24 H 0.8729 0.5703 0.8995 0.116 Uiso 1 1 calc RU . .
C25 C 0.9893(9) 0.6978(8) 0.9521(5) 0.115(3) Uani 1 1 d GU . .
H25 H 1.0224 0.7439 0.9159 0.138 Uiso 1 1 calc RU . .
C26 C 1.0294(8) 0.7329(7) 1.0161(6) 0.105(3) Uani 1 1 d GU . .
H26 H 1.0894 0.8025 1.0227 0.126 Uiso 1 1 calc RU . .
C27 C 0.9800(9) 0.6641(9) 1.0703(4) 0.112(3) Uani 1 1 d GU . .
H27 H 1.0068 0.6876 1.1131 0.134 Uiso 1 1 calc RU . .
C28 C 0.8904(8) 0.5601(8) 1.0605(4) 0.102(3) Uani 1 1 d GU . .
H28 H 0.8573 0.5140 1.0967 0.122 Uiso 1 1 calc RU . .
N1 N 0.2804(7) 0.0000 0.6667 0.034(2) Uani 1 2 d S . .
N2 N -0.2224(6) 0.0000 0.6667 0.030(2) Uani 1 2 d S . .
O1 O 0.4851(4) 0.0828(4) 0.7519(2) 0.0280(12) Uani 1 1 d . . .
O2 O 0.6482(4) 0.0962(5) 0.7424(3) 0.0322(13) Uani 1 1 d . . .
O3 O 0.7281(11) 0.3787(13) 1.0416(4) 0.114(4) Uani 1 1 d . . .
O4 O 0.8400(7) 0.1537(7) 0.8372(4) 0.072(2) Uani 1 1 d . . .
O5 O 0.3892(4) -0.1394(4) 0.7141(3) 0.0314(13) Uani 1 1 d . . .
O6 O 0.5513(4) -0.1316(4) 0.7261(3) 0.0299(12) Uani 1 1 d . . .
Cu1 Cu 0.43371(8) 0.0000 0.6667 0.0184(3) Uani 1 2 d S . .
Cu2 Cu -0.37458(8) 0.0000 0.6667 0.0177(3) Uani 1 2 d S . .
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
O1 C1 O2 125.0(7) . . ?
O1 C1 C2 120.8(7) . . ?
O2 C1 C2 114.2(7) . . ?
C8 C2 C3 120.0(7) . . ?
C8 C2 C1 120.1(7) . . ?
C3 C2 C1 119.9(7) . . ?
C4 C3 C2 120.9(7) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.0(7) . . ?
C3 C4 C16 123.0(7) . 5_666 ?
C5 C4 C16 118.0(7) . 5_666 ?
C7 C5 C4 119.8(8) . . ?
C7 C5 C6 117.0(9) . . ?
C4 C5 C6 123.0(8) . . ?
O3 C6 C23 113.4(12) . . ?
O3 C6 C5 117.7(12) . . ?
C23 C6 C5 128.6(12) . . ?
C5 C7 C8 120.9(9) . . ?
C5 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C2 C8 C7 119.0(8) . . ?
C2 C8 C9 125.6(8) . . ?
C7 C8 C9 115.4(8) . . ?
O4 C9 C10 124.1(9) . . ?
O4 C9 C8 117.0(10) . . ?
C10 C9 C8 118.5(9) . . ?
C15 C10 C11 116.6(11) . . ?
C15 C10 C9 119.9(12) . . ?
C11 C10 C9 123.4(10) . . ?
C12 C11 C10 120.2(13) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 122.1(17) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C14 121.9(15) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C15 118.9(14) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C10 C15 C14 120.1(14) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
O6 C16 O5 126.8(7) . . ?
O6 C16 C4 118.5(7) . 5_656 ?
O5 C16 C4 114.7(7) . 5_656 ?
N1 C17 C18 122.7(9) . . ?
N1 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C19 C18 C17 119.6(9) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C18 118.2(11) . 4_556 ?
C18 C19 C20 120.9(5) . . ?
C18 C19 C20 120.9(5) 4_556 . ?
C21 C20 C21 117.3(10) . 4_556 ?
C21 C20 C19 121.4(5) . . ?
C21 C20 C19 121.4(5) 4_556 . ?
C22 C21 C20 119.4(8) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
N2 C22 C21 124.1(8) . . ?
N2 C22 H22 117.9 . . ?
C21 C22 H22 117.9 . . ?
C6 C23 C24 122.7(9) . . ?
C6 C23 C28 117.2(9) . . ?
C24 C23 C28 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
C17 N1 C17 117.1(11) . 4_556 ?
C17 N1 Cu1 121.4(5) . . ?
C17 N1 Cu1 121.4(5) 4_556 . ?
C22 N2 C22 115.7(10) . 4_556 ?
C22 N2 Cu2 122.1(5) . . ?
C22 N2 Cu2 122.1(5) 4_556 . ?
C1 O1 Cu1 119.1(5) . . ?
C1 O2 Cu2 128.9(5) . 1_655 ?
C16 O5 Cu1 127.7(5) . . ?
C16 O6 Cu2 117.6(5) . 1_655 ?
O5 Cu1 O5 159.4(3) . 4_556 ?
O5 Cu1 O1 90.7(2) . . ?
O5 Cu1 O1 87.9(2) 4_556 . ?
O5 Cu1 O1 87.9(2) . 4_556 ?
O5 Cu1 O1 90.7(2) 4_556 4_556 ?
O1 Cu1 O1 171.8(3) . 4_556 ?
O5 Cu1 N1 100.32(15) . . ?
O5 Cu1 N1 100.32(15) 4_556 . ?
O1 Cu1 N1 94.08(16) . . ?
O1 Cu1 N1 94.08(16) 4_556 . ?
O5 Cu1 Cu2 79.68(15) . 1_655 ?
O5 Cu1 Cu2 79.68(15) 4_556 1_655 ?
O1 Cu1 Cu2 85.92(16) . 1_655 ?
O1 Cu1 Cu2 85.92(16) 4_556 1_655 ?
N1 Cu1 Cu2 180.000(1) . 1_655 ?
O2 Cu2 O2 158.9(3) 1_455 4_456 ?
O2 Cu2 O6 90.5(2) 1_455 1_455 ?
O2 Cu2 O6 88.3(2) 4_456 1_455 ?
O2 Cu2 O6 88.3(2) 1_455 4_456 ?
O2 Cu2 O6 90.5(2) 4_456 4_456 ?
O6 Cu2 O6 173.3(3) 1_455 4_456 ?
O2 Cu2 N2 100.53(15) 1_455 . ?
O2 Cu2 N2 100.53(15) 4_456 . ?
O6 Cu2 N2 93.35(16) 1_455 . ?
O6 Cu2 N2 93.35(16) 4_456 . ?
O2 Cu2 Cu1 79.47(15) 1_455 1_455 ?
O2 Cu2 Cu1 79.47(15) 4_456 1_455 ?
O6 Cu2 Cu1 86.65(16) 1_455 1_455 ?
O6 Cu2 Cu1 86.65(16) 4_456 1_455 ?
N2 Cu2 Cu1 180.000(1) . 1_455 ?
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
C1 O1 1.237(10) . ?
C1 O2 1.265(9) . ?
C1 C2 1.513(11) . ?
C2 C8 1.389(12) . ?
C2 C3 1.400(11) . ?
C3 C4 1.374(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.413(12) . ?
C4 C16 1.508(10) 5_666 ?
C5 C7 1.378(13) . ?
C5 C6 1.504(15) . ?
C6 O3 1.184(16) . ?
C6 C23 1.348(14) . ?
C7 C8 1.400(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.529(12) . ?
C9 O4 1.227(13) . ?
C9 C10 1.445(15) . ?
C10 C15 1.394(15) . ?
C10 C11 1.401(18) . ?
C11 C12 1.339(16) . ?
C11 H11 0.9300 . ?
C12 C13 1.31(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.33(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.399(17) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 O6 1.256(10) . ?
C16 O5 1.256(10) . ?
C16 C4 1.508(10) 5_656 ?
C17 N1 1.335(11) . ?
C17 C18 1.395(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.364(11) . ?
C18 H18 0.9300 . ?
C19 C18 1.364(11) 4_556 ?
C19 C20 1.505(14) . ?
C20 C21 1.376(10) . ?
C20 C21 1.376(10) 4_556 ?
C21 C22 1.370(12) . ?
C21 H21 0.9300 . ?
C22 N2 1.332(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C24 H24 0.9300 . ?
C25 C26 1.3900 . ?
C25 H25 0.9300 . ?
C26 C27 1.3900 . ?
C26 H26 0.9300 . ?
C27 C28 1.3900 . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
N1 C17 1.335(11) 4_556 ?
N1 Cu1 2.162(9) . ?
N2 C22 1.332(10) 4_556 ?
N2 Cu2 2.146(9) . ?
O1 Cu1 1.991(5) . ?
O2 Cu2 1.952(5) 1_655 ?
O5 Cu1 1.981(5) . ?
O6 Cu2 2.005(5) 1_655 ?
Cu1 O5 1.981(5) 4_556 ?
Cu1 O1 1.991(5) 4_556 ?
Cu1 Cu2 2.7031(16) 1_655 ?
Cu2 O2 1.952(5) 1_455 ?
Cu2 O2 1.952(5) 4_456 ?
Cu2 O6 2.005(5) 1_455 ?
Cu2 O6 2.005(5) 4_456 ?
Cu2 Cu1 2.7031(16) 1_455 ?
