#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:33:27 +0100 (jue 24 de mar de 2016) $
#$Revision: 179585 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/50/4505078.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_4505078
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            'C36 H34 Cu3 N2 O14'
_chemical_formula_weight         909.27
_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                113.688(2)
_cell_angle_beta                 94.916(2)
_cell_angle_gamma                110.594(2)
_cell_formula_units_Z            1
_cell_length_a                   9.5749(4)
_cell_length_b                   10.4852(3)
_cell_length_c                   10.8300(5)
_cell_measurement_reflns_used    2093
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.13
_cell_volume                     898.77(7)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4753
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.832
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .5731
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             463
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_gt           0.0808
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0364P)²+11.5621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.1949
_reflns_number_gt                2386
_reflns_number_total             3153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050003tsi20050105_041150.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        898.77(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4505078
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.1155
#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 0.0000 0.0000 0.0000 0.0248(4) Uani 1 2 d S
Cu2 Cu 0.00425(13) -0.36515(12) -0.41420(11) 0.0332(3) Uani 1 1 d .
O1 O 0.4474(6) 0.3537(6) 0.1139(6) 0.0293(13) Uani 1 1 d .
O2 O 0.0255(10) -0.6573(8) -0.4147(7) 0.0522(19) Uani 1 1 d .
O3 O 0.0353(8) -0.4294(8) -0.2692(7) 0.0420(16) Uani 1 1 d .
O4 O 0.0033(7) -0.1522(7) -0.2577(6) 0.0321(14) Uani 1 1 d .
O5 O -0.0743(7) 0.0283(7) -0.1553(6) 0.0329(14) Uani 1 1 d .
O6 O 0.2271(7) -0.2952(7) -0.3985(7) 0.0437(17) Uani 1 1 d .
O7 O 0.2198(7) -0.5217(7) -0.5410(7) 0.0436(17) Uani 1 1 d .
N1 N 0.2072(8) 0.1791(7) 0.0502(7) 0.0261(15) Uani 1 1 d .
C1 C 0.3394(10) -0.0594(10) -0.0413(10) 0.039(2) Uani 1 1 d .
H1A H 0.2320 -0.1004 -0.0701 0.07(4) Uiso 1 1 calc R
C2 C 0.4267(10) 0.0976(9) 0.0304(9) 0.0274(18) Uani 1 1 d .
C3 C 0.5845(10) 0.1548(10) 0.0697(10) 0.038(2) Uani 1 1 d .
H3A H 0.6426 0.2608 0.1169 0.000(15) Uiso 1 1 calc R
C4 C 0.3522(9) 0.2036(9) 0.0644(8) 0.0274(18) Uani 1 1 d .
C5 C 0.2077(10) 0.3244(9) 0.0990(9) 0.031(2) Uani 1 1 d .
H5A H 0.1206 0.3445 0.1035 0.037 Uiso 1 1 calc R
C6 C 0.3541(9) 0.4305(9) 0.1384(8) 0.0269(18) Uani 1 1 d .
C7 C 0.4269(9) 0.5965(9) 0.1928(9) 0.0273(18) Uani 1 1 d .
C8 C 0.3417(13) 0.6808(12) 0.2269(15) 0.068(4) Uani 1 1 d .
H8A H 0.2363 0.6319 0.2167 0.082 Uiso 1 1 calc R
C9 C 0.4120(16) 0.8377(13) 0.2764(18) 0.089(5) Uani 1 1 d .
H9A H 0.3517 0.8925 0.2939 0.107 Uiso 1 1 calc R
C10 C 0.5669(15) 0.9143(12) 0.3001(12) 0.057(3) Uani 1 1 d .
H10A H 0.6132 1.0208 0.3374 0.069 Uiso 1 1 calc R
C11 C 0.6537(13) 0.8319(12) 0.2681(12) 0.057(3) Uani 1 1 d .
H11A H 0.7598 0.8826 0.2825 0.068 Uiso 1 1 calc R
C12 C 0.5845(12) 0.6726(11) 0.2142(12) 0.049(3) Uani 1 1 d .
H12A H 0.6443 0.6174 0.1925 0.059 Uiso 1 1 calc R
C13 C 0.0720(13) -0.5860(14) -0.1740(11) 0.055(3) Uani 1 1 d .
H13A H 0.0818 -0.5009 -0.0887 0.082 Uiso 1 1 calc R
H13B H 0.1658 -0.6000 -0.1686 0.082 Uiso 1 1 calc R
H13C H -0.0129 -0.6776 -0.1873 0.082 Uiso 1 1 calc R
C14 C 0.0423(10) -0.5541(12) -0.2952(10) 0.037(2) Uani 1 1 d .
C15 C -0.1281(13) -0.0814(13) -0.3990(11) 0.051(3) Uani 1 1 d .
H15A H -0.1114 -0.1583 -0.4738 0.076 Uiso 1 1 calc R
H15B H -0.0794 0.0157 -0.3990 0.076 Uiso 1 1 calc R
H15C H -0.2372 -0.1099 -0.4116 0.076 Uiso 1 1 calc R
C16 C -0.0606(9) -0.0686(9) -0.2632(9) 0.0268(18) Uani 1 1 d .
C17 C 0.4616(11) -0.3072(13) -0.4324(12) 0.051(3) Uani 1 1 d .
H17A H 0.4999 -0.1990 -0.3712 0.077 Uiso 1 1 calc R
H17B H 0.4899 -0.3226 -0.5184 0.077 Uiso 1 1 calc R
H17C H 0.5056 -0.3527 -0.3884 0.077 Uiso 1 1 calc R
C18 C 0.2897(10) -0.3804(10) -0.4618(10) 0.036(2) 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
O5 Cu1 O5 180.0(3) . 2
O5 Cu1 N1 89.8(3) . .
O5 Cu1 N1 90.2(3) 2 .
O5 Cu1 N1 90.2(3) . 2
O5 Cu1 N1 89.8(3) 2 2
N1 Cu1 N1 180.0(5) . 2
O7 Cu2 O6 167.4(3) 2_544 .
O7 Cu2 O2 88.5(3) 2_544 2_544
O6 Cu2 O2 89.7(3) . 2_544
O7 Cu2 O3 91.0(3) 2_544 .
O6 Cu2 O3 88.1(3) . .
O2 Cu2 O3 167.8(3) 2_544 .
O7 Cu2 O4 92.9(2) 2_544 .
O6 Cu2 O4 99.7(2) . .
O2 Cu2 O4 101.3(3) 2_544 .
O3 Cu2 O4 90.9(2) . .
O7 Cu2 Cu2 84.68(19) 2_544 2_544
O6 Cu2 Cu2 82.70(19) . 2_544
O2 Cu2 Cu2 84.1(2) 2_544 2_544
O3 Cu2 Cu2 83.68(19) . 2_544
O4 Cu2 Cu2 174.05(18) . 2_544
C4 O1 C6 105.9(6) . .
C14 O2 Cu2 123.1(6) . 2_544
C14 O3 Cu2 123.3(6) . .
C16 O4 Cu2 133.5(6) . .
C16 O5 Cu1 106.8(5) . .
C18 O6 Cu2 124.6(6) . .
C18 O7 Cu2 123.0(6) . 2_544
C4 N1 C5 105.2(7) . .
C4 N1 Cu1 137.8(6) . .
C5 N1 Cu1 116.6(5) . .
C2 C1 C3 118.5(8) . 2_655
C2 C1 H1A 120.7 . .
C3 C1 H1A 120.7 2_655 .
C3 C2 C1 119.5(8) . .
C3 C2 C4 119.7(7) . .
C1 C2 C4 120.8(8) . .
C2 C3 C1 122.0(8) . 2_655
C2 C3 H3A 119.0 . .
C1 C3 H3A 119.0 2_655 .
N1 C4 O1 112.5(7) . .
N1 C4 C2 131.5(8) . .
O1 C4 C2 115.9(7) . .
C6 C5 N1 109.1(7) . .
C6 C5 H5A 125.5 . .
N1 C5 H5A 125.5 . .
C5 C6 O1 107.2(7) . .
C5 C6 C7 134.7(8) . .
O1 C6 C7 118.0(7) . .
C8 C7 C12 118.8(9) . .
C8 C7 C6 120.9(8) . .
C12 C7 C6 120.3(8) . .
C7 C8 C9 120.1(11) . .
C7 C8 H8A 119.9 . .
C9 C8 H8A 119.9 . .
C10 C9 C8 121.8(11) . .
C10 C9 H9A 119.1 . .
C8 C9 H9A 119.1 . .
C9 C10 C11 118.7(10) . .
C9 C10 H10A 120.7 . .
C11 C10 H10A 120.7 . .
C10 C11 C12 120.5(10) . .
C10 C11 H11A 119.7 . .
C12 C11 H11A 119.7 . .
C7 C12 C11 120.0(10) . .
C7 C12 H12A 120.0 . .
C11 C12 H12A 120.0 . .
C14 C13 H13A 109.5 . .
C14 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C14 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O3 C14 O2 125.8(9) . .
O3 C14 C13 117.7(9) . .
O2 C14 C13 116.5(9) . .
C16 C15 H15A 109.5 . .
C16 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C16 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O4 C16 O5 122.0(8) . .
O4 C16 C15 121.5(8) . .
O5 C16 C15 116.5(8) . .
C18 C17 H17A 109.5 . .
C18 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C18 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O7 C18 O6 125.0(8) . .
O7 C18 C17 118.2(8) . .
O6 C18 C17 116.7(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O5 1.941(6) .
Cu1 O5 1.941(6) 2
Cu1 N1 2.033(6) .
Cu1 N1 2.033(6) 2
Cu2 O7 1.953(6) 2_544
Cu2 O6 1.964(6) .
Cu2 O2 1.969(7) 2_544
Cu2 O3 1.980(7) .
Cu2 O4 2.199(6) .
Cu2 Cu2 2.655(2) 2_544
O1 C4 1.350(10) .
O1 C6 1.376(9) .
O2 C14 1.260(11) .
O2 Cu2 1.969(7) 2_544
O3 C14 1.250(11) .
O4 C16 1.250(10) .
O5 C16 1.257(10) .
O6 C18 1.258(11) .
O7 C18 1.250(11) .
O7 Cu2 1.953(6) 2_544
N1 C4 1.303(10) .
N1 C5 1.396(10) .
C1 C2 1.381(12) .
C1 C3 1.390(12) 2_655
C1 H1A 0.9300 .
C2 C3 1.368(12) .
C2 C4 1.468(11) .
C3 C1 1.390(12) 2_655
C3 H3A 0.9300 .
C5 C6 1.343(12) .
C5 H5A 0.9300 .
C6 C7 1.454(11) .
C7 C8 1.370(13) .
C7 C12 1.383(13) .
C8 C9 1.378(15) .
C8 H8A 0.9300 .
C9 C10 1.357(17) .
C9 H9A 0.9300 .
C10 C11 1.368(16) .
C10 H10A 0.9300 .
C11 C12 1.393(14) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C14 1.507(13) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C15 C16 1.488(13) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C17 C18 1.491(13) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
