#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:33:27 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179585 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/50/4505077.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_4505077
loop_
_publ_author_name
'Chen, Shu-Mei'
'Lu, Can-Zhong'
'Xia, Chang-Kun'
'Xu, Xin-Jiang'
'Zhai, Quan-Guo'
_publ_section_title
;
 Reactivity of 1,4-Bis[2-(5-phenyloxazoly)]benzene toward Cu Salts under
 Different Reaction Conditions
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1485
_journal_paper_doi               10.1021/cg050003t
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C56 H44 Cu2 N4 O12'
_chemical_formula_weight         1092.03
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.943(5)
_cell_angle_beta                 86.895(6)
_cell_angle_gamma                74.063(5)
_cell_formula_units_Z            1
_cell_length_a                   8.3035(2)
_cell_length_b                   11.382
_cell_length_c                   14.01120(10)
_cell_measurement_reflns_used    3112
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.05
_cell_volume                     1194.91(6)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9277
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8764
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1800
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_gt           0.0339
_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)+(0.0445P)²+1.0925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                4935
_reflns_number_total             5407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050003tsi20050105_040951.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        1194.88(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4505077
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0383
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Cu1 Cu -1.03361(3) -0.11266(2) -0.458885(16) 0.01516(8) Uani 1 1 d .
O1 O -1.07670(16) -0.51403(12) -0.30886(9) 0.0170(3) Uani 1 1 d .
O2 O -1.48539(18) -0.30013(13) -0.81883(10) 0.0211(3) Uani 1 1 d .
O3 O -0.74706(17) 0.01803(13) -0.47195(11) 0.0241(3) Uani 1 1 d .
O4 O -0.80162(18) -0.17474(13) -0.40317(11) 0.0234(3) Uani 1 1 d .
O5 O -1.05388(19) 0.14406(13) -0.41614(10) 0.0229(3) Uani 1 1 d .
O6 O -1.1086(2) -0.04910(14) -0.34436(11) 0.0273(3) Uani 1 1 d .
N1 N -1.0772(2) -0.30714(15) -0.37577(11) 0.0169(3) Uani 1 1 d .
N2 N -1.4973(2) -0.50517(18) -0.74172(15) 0.0302(4) Uani 1 1 d .
C1 C -1.6199(3) -0.2367(2) -0.98597(16) 0.0273(4) Uani 1 1 d .
C2 C -1.6650(4) -0.2771(3) -1.06171(18) 0.0415(6) Uani 1 1 d .
H2B H -1.6588 -0.3643 -1.0475 0.050 Uiso 1 1 calc R
C3 C -1.7187(4) -0.1887(3) -1.15745(19) 0.0505(8) Uani 1 1 d .
H3A H -1.7499 -0.2164 -1.2071 0.061 Uiso 1 1 calc R
C4 C -1.7264(3) -0.0587(3) -1.17987(18) 0.0462(7) Uani 1 1 d .
H4A H -1.7623 0.0007 -1.2445 0.055 Uiso 1 1 calc R
C5 C -1.6802(3) -0.0176(3) -1.10535(18) 0.0412(6) Uani 1 1 d .
H5A H -1.6848 0.0695 -1.1202 0.049 Uiso 1 1 calc R
C6 C -1.6272(3) -0.1063(2) -1.00873(17) 0.0330(5) Uani 1 1 d .
H6A H -1.5965 -0.0784 -0.9591 0.040 Uiso 1 1 calc R
C7 C -1.5653(3) -0.3330(2) -0.88577(15) 0.0244(4) Uani 1 1 d .
C8 C -1.5720(3) -0.4564(2) -0.83809(18) 0.0318(5) Uani 1 1 d .
H8A H -1.6203 -0.5024 -0.8663 0.038 Uiso 1 1 calc R
C9 C -1.4476(3) -0.40972(19) -0.73399(15) 0.0213(4) Uani 1 1 d .
C10 C -1.3613(2) -0.40702(18) -0.64735(14) 0.0186(4) Uani 1 1 d .
C11 C -1.3351(3) -0.29139(18) -0.64555(15) 0.0223(4) Uani 1 1 d .
H11A H -1.3719 -0.2150 -0.7007 0.027 Uiso 1 1 calc R
C12 C -1.2549(3) -0.29021(18) -0.56226(15) 0.0215(4) Uani 1 1 d .
H12A H -1.2376 -0.2132 -0.5615 0.026 Uiso 1 1 calc R
C13 C -1.1995(2) -0.40461(17) -0.47896(14) 0.0163(3) Uani 1 1 d .
C14 C -1.2240(2) -0.52045(18) -0.48125(14) 0.0194(4) Uani 1 1 d .
H14A H -1.1862 -0.5970 -0.4264 0.023 Uiso 1 1 calc R
C15 C -1.3041(2) -0.52162(18) -0.56480(15) 0.0209(4) Uani 1 1 d .
H15A H -1.3200 -0.5989 -0.5660 0.025 Uiso 1 1 calc R
C16 C -1.1171(2) -0.40227(17) -0.39058(13) 0.0157(3) Uani 1 1 d .
C17 C -1.0056(2) -0.35813(18) -0.27773(14) 0.0188(4) Uani 1 1 d .
H17A H -0.9653 -0.3123 -0.2453 0.023 Uiso 1 1 calc R
C18 C -1.0039(2) -0.48467(18) -0.23681(14) 0.0172(4) Uani 1 1 d .
C19 C -0.9462(2) -0.58540(18) -0.13890(14) 0.0176(4) Uani 1 1 d .
C20 C -0.8527(3) -0.5624(2) -0.07158(16) 0.0299(5) Uani 1 1 d .
H20A H -0.8236 -0.4844 -0.0908 0.036 Uiso 1 1 calc R
C21 C -0.8020(3) -0.6538(2) 0.02383(17) 0.0325(5) Uani 1 1 d .
H21A H -0.7392 -0.6369 0.0681 0.039 Uiso 1 1 calc R
C22 C -0.8441(3) -0.7697(2) 0.05361(16) 0.0293(5) Uani 1 1 d .
H22A H -0.8106 -0.8310 0.1179 0.035 Uiso 1 1 calc R
C23 C -0.9367(3) -0.7939(2) -0.01291(18) 0.0342(5) Uani 1 1 d .
H23A H -0.9658 -0.8719 0.0070 0.041 Uiso 1 1 calc R
C24 C -0.9869(3) -0.7034(2) -0.10910(16) 0.0272(4) Uani 1 1 d .
H24A H -1.0476 -0.7215 -0.1536 0.033 Uiso 1 1 calc R
C25 C -0.5247(2) -0.1623(2) -0.38373(17) 0.0257(4) Uani 1 1 d .
H25A H -0.4657 -0.0965 -0.4037 0.039 Uiso 1 1 calc R
H25B H -0.4734 -0.2286 -0.4121 0.039 Uiso 1 1 calc R
H25C H -0.5201 -0.1999 -0.3109 0.039 Uiso 1 1 calc R
C26 C -0.7048(2) -0.10224(18) -0.42217(14) 0.0176(4) Uani 1 1 d .
C27 C -1.1834(3) 0.1031(2) -0.25815(16) 0.0293(5) Uani 1 1 d .
H27A H -1.1771 0.1896 -0.2686 0.044 Uiso 1 1 calc R
H27B H -1.1216 0.0441 -0.1965 0.044 Uiso 1 1 calc R
H27C H -1.2985 0.1012 -0.2531 0.044 Uiso 1 1 calc R
C28 C -1.1096(2) 0.06285(18) -0.34685(14) 0.0189(4) Uani 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
O3 Cu1 O4 168.46(6) 2_354 .
O3 Cu1 O5 90.16(6) 2_354 2_354
O4 Cu1 O5 88.05(6) . 2_354
O3 Cu1 O6 89.43(7) 2_354 .
O4 Cu1 O6 90.11(7) . .
O5 Cu1 O6 168.79(6) 2_354 .
O3 Cu1 N1 100.33(6) 2_354 .
O4 Cu1 N1 91.21(6) . .
O5 Cu1 N1 98.49(6) 2_354 .
O6 Cu1 N1 92.60(6) . .
O3 Cu1 Cu1 83.83(4) 2_354 2_354
O4 Cu1 Cu1 84.65(4) . 2_354
O5 Cu1 Cu1 84.83(4) 2_354 2_354
O6 Cu1 Cu1 83.99(4) . 2_354
N1 Cu1 Cu1 174.62(4) . 2_354
C16 O1 C18 105.45(14) . .
C9 O2 C7 104.43(15) . .
C26 O3 Cu1 123.95(13) . 2_354
C26 O4 Cu1 122.51(12) . .
C28 O5 Cu1 122.42(12) . 2_354
C28 O6 Cu1 122.58(13) . .
C16 N1 C17 105.36(15) . .
C16 N1 Cu1 142.09(12) . .
C17 N1 Cu1 110.76(12) . .
C9 N2 C8 104.10(18) . .
C6 C1 C2 119.2(2) . .
C6 C1 C7 122.15(18) . .
C2 C1 C7 118.7(2) . .
C3 C2 C1 120.5(3) . .
C3 C2 H2B 119.7 . .
C1 C2 H2B 119.7 . .
C2 C3 C4 120.2(2) . .
C2 C3 H3A 119.9 . .
C4 C3 H3A 119.9 . .
C3 C4 C5 119.8(2) . .
C3 C4 H4A 120.1 . .
C5 C4 H4A 120.1 . .
C6 C5 C4 120.1(3) . .
C6 C5 H5A 120.0 . .
C4 C5 H5A 120.0 . .
C5 C6 C1 120.3(2) . .
C5 C6 H6A 119.9 . .
C1 C6 H6A 119.9 . .
C8 C7 O2 106.95(18) . .
C8 C7 C1 134.66(19) . .
O2 C7 C1 118.39(18) . .
C7 C8 N2 110.69(18) . .
C7 C8 H8A 124.7 . .
N2 C8 H8A 124.7 . .
N2 C9 O2 113.82(17) . .
N2 C9 C10 127.85(18) . .
O2 C9 C10 118.33(17) . .
C15 C10 C11 119.61(17) . .
C15 C10 C9 119.35(17) . .
C11 C10 C9 121.04(17) . .
C12 C11 C10 120.29(18) . .
C12 C11 H11A 119.9 . .
C10 C11 H11A 119.9 . .
C11 C12 C13 120.15(17) . .
C11 C12 H12A 119.9 . .
C13 C12 H12A 119.9 . .
C12 C13 C14 119.55(17) . .
C12 C13 C16 119.87(16) . .
C14 C13 C16 120.58(16) . .
C15 C14 C13 120.27(17) . .
C15 C14 H14A 119.9 . .
C13 C14 H14A 119.9 . .
C14 C15 C10 120.12(17) . .
C14 C15 H15A 119.9 . .
C10 C15 H15A 119.9 . .
N1 C16 O1 112.85(15) . .
N1 C16 C13 129.75(16) . .
O1 C16 C13 117.39(15) . .
C18 C17 N1 109.35(16) . .
C18 C17 H17A 125.3 . .
N1 C17 H17A 125.3 . .
C17 C18 O1 106.98(15) . .
C17 C18 C19 133.92(17) . .
O1 C18 C19 119.09(16) . .
C20 C19 C24 118.70(18) . .
C20 C19 C18 119.40(17) . .
C24 C19 C18 121.87(17) . .
C21 C20 C19 120.9(2) . .
C21 C20 H20A 119.5 . .
C19 C20 H20A 119.5 . .
C22 C21 C20 120.3(2) . .
C22 C21 H21A 119.8 . .
C20 C21 H21A 119.8 . .
C21 C22 C23 119.32(19) . .
C21 C22 H22A 120.3 . .
C23 C22 H22A 120.3 . .
C22 C23 C24 120.8(2) . .
C22 C23 H23A 119.6 . .
C24 C23 H23A 119.6 . .
C23 C24 C19 119.9(2) . .
C23 C24 H24A 120.0 . .
C19 C24 H24A 120.0 . .
C26 C25 H25A 109.5 . .
C26 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C26 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O4 C26 O3 124.83(18) . .
O4 C26 C25 118.32(16) . .
O3 C26 C25 116.85(17) . .
C28 C27 H27A 109.5 . .
C28 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C28 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O5 C28 O6 126.01(17) . .
O5 C28 C27 116.87(17) . .
O6 C28 C27 117.13(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.9529(14) 2_354
Cu1 O4 1.9638(14) .
Cu1 O5 1.9674(14) 2_354
Cu1 O6 1.9816(14) .
Cu1 N1 2.2388(15) .
Cu1 Cu1 2.6279(4) 2_354
O1 C16 1.360(2) .
O1 C18 1.380(2) .
O2 C9 1.370(2) .
O2 C7 1.380(2) .
O3 C26 1.261(2) .
O3 Cu1 1.9529(14) 2_354
O4 C26 1.260(2) .
O5 C28 1.258(2) .
O5 Cu1 1.9674(14) 2_354
O6 C28 1.260(2) .
N1 C16 1.298(2) .
N1 C17 1.389(2) .
N2 C9 1.301(3) .
N2 C8 1.380(3) .
C1 C6 1.391(3) .
C1 C2 1.397(3) .
C1 C7 1.456(3) .
C2 C3 1.379(4) .
C2 H2B 0.9300 .
C3 C4 1.387(4) .
C3 H3A 0.9300 .
C4 C5 1.391(4) .
C4 H4A 0.9300 .
C5 C6 1.389(3) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C8 1.348(3) .
C8 H8A 0.9300 .
C9 C10 1.456(3) .
C10 C15 1.396(3) .
C10 C11 1.400(3) .
C11 C12 1.381(3) .
C11 H11A 0.9300 .
C12 C13 1.399(3) .
C12 H12A 0.9300 .
C13 C14 1.399(3) .
C13 C16 1.458(2) .
C14 C15 1.383(3) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C17 C18 1.351(3) .
C17 H17A 0.9300 .
C18 C19 1.455(2) .
C19 C20 1.386(3) .
C19 C24 1.394(3) .
C20 C21 1.383(3) .
C20 H20A 0.9300 .
C21 C22 1.377(3) .
C21 H21A 0.9300 .
C22 C23 1.381(3) .
C22 H22A 0.9300 .
C23 C24 1.387(3) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
C25 C26 1.506(3) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C27 C28 1.512(3) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
