#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:57:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180324 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/38/7153865.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_7153865
loop_
_publ_author_name
'Jia, Wei-Guo'
'Li, Dan-Dan'
'Dai, Yuan-Chen'
'Zhang, Hui'
'Yan, Li-Qin'
'Sheng, En-Hong'
'Wei, Yun'
'Mu, Xiao-Long'
'Huang, Kuo-Wei'
_publ_section_title
;
 Synthesis and characterization of bisoxazolines- and pybox-copper(ii)
 complexes and their application in the coupling of α-carbonyls with
 functionalized amines.
;
_journal_issue                   29
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              5509
_journal_page_last               5516
_journal_paper_doi               10.1039/c4ob01027b
_journal_volume                  12
_journal_year                    2014
_chemical_formula_sum            'C20 H32 Cl4 Cu2 N4 O4'
_chemical_formula_weight         661.38
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6403(9)
_cell_length_b                   14.5767(11)
_cell_length_c                   16.4463(12)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.70
_cell_measurement_theta_min      2.48
_cell_volume                     2790.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22830
_diffrn_reflns_theta_full        27.69
_diffrn_reflns_theta_max         27.69
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    1.939
_exptl_absorpt_correction_T_max  0.8006
_exptl_absorpt_correction_T_min  0.7340
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0264
_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)+(0.0348P)²+1.1856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                2676
_reflns_number_total             3261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ob01027b2.cif
_cod_data_source_block           121212b_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7153865--7153868.cif.
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7153865
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
C1 C 0.23725(18) 0.47212(16) 0.27851(11) 0.0427(5) Uani 1 1 d .
Cl1 Cl 0.29414(4) 0.49414(4) 0.49771(3) 0.04699(13) Uani 1 1 d .
Cu1 Cu 0.12258(2) 0.439212(16) 0.462084(13) 0.03598(9) Uani 1 1 d .
N1 N 0.16813(14) 0.42418(11) 0.34287(9) 0.0355(3) Uani 1 1 d .
O1 O 0.13826(15) 0.33970(12) 0.23084(8) 0.0597(4) Uani 1 1 d .
C2 C 0.1907(2) 0.42510(19) 0.20153(13) 0.0603(6) Uani 1 1 d .
H2A H 0.1341 0.4635 0.1748 0.072 Uiso 1 1 calc R
H2B H 0.2525 0.4122 0.1636 0.072 Uiso 1 1 calc R
Cl2 Cl 0.04473(5) 0.45400(4) 0.58769(3) 0.04468(13) Uani 1 1 d .
N2 N 0.04236(14) 0.31277(11) 0.43474(9) 0.0361(3) Uani 1 1 d .
O2 O 0.01502(16) 0.21353(11) 0.33192(9) 0.0636(5) Uani 1 1 d .
C3 C 0.12400(18) 0.35434(15) 0.30976(11) 0.0407(4) Uani 1 1 d .
C4 C 0.3635(2) 0.4493(2) 0.29183(16) 0.0623(7) Uani 1 1 d .
H4A H 0.3870 0.4706 0.3445 0.093 Uiso 1 1 calc R
H4B H 0.4090 0.4788 0.2508 0.093 Uiso 1 1 calc R
H4C H 0.3742 0.3841 0.2886 0.093 Uiso 1 1 calc R
C5 C 0.2156(2) 0.57399(17) 0.27943(16) 0.0633(7) Uani 1 1 d .
H5A H 0.1347 0.5853 0.2739 0.095 Uiso 1 1 calc R
H5B H 0.2558 0.6022 0.2351 0.095 Uiso 1 1 calc R
H5C H 0.2423 0.5993 0.3299 0.095 Uiso 1 1 calc R
C6 C -0.03006(16) 0.23920(13) 0.47209(12) 0.0377(4) Uani 1 1 d .
C7 C -0.0340(3) 0.16759(18) 0.40352(15) 0.0719(8) Uani 1 1 d .
H7A H 0.0110 0.1140 0.4179 0.086 Uiso 1 1 calc R
H7B H -0.1125 0.1486 0.3930 0.086 Uiso 1 1 calc R
C8 C 0.05756(18) 0.29098(13) 0.36118(12) 0.0420(5) Uani 1 1 d .
C9 C -0.1458(2) 0.27807(19) 0.4928(2) 0.0747(8) Uani 1 1 d .
H9A H -0.1369 0.3272 0.5311 0.112 Uiso 1 1 calc R
H9B H -0.1929 0.2309 0.5162 0.112 Uiso 1 1 calc R
H9C H -0.1817 0.3009 0.4443 0.112 Uiso 1 1 calc R
C10 C 0.0281(2) 0.20112(17) 0.54653(16) 0.0593(6) Uani 1 1 d .
H10A H 0.1023 0.1774 0.5319 0.089 Uiso 1 1 calc R
H10B H -0.0179 0.1527 0.5690 0.089 Uiso 1 1 calc R
H10C H 0.0371 0.2490 0.5862 0.089 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Cl Cl 0.1484 0.1585 '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'
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'
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_3
N1 C1 C5 111.21(18) .
N1 C1 C4 108.30(17) .
C5 C1 C4 112.1(2) .
N1 C1 C2 100.61(17) .
C5 C1 C2 112.9(2) .
C4 C1 C2 111.2(2) .
N1 Cu1 N2 79.46(6) .
N1 Cu1 Cl1 93.34(5) .
N2 Cu1 Cl1 139.85(5) .
N1 Cu1 Cl2 171.46(5) .
N2 Cu1 Cl2 95.75(4) .
Cl1 Cu1 Cl2 94.84(2) .
N1 Cu1 Cl2 87.53(5) 5_566
N2 Cu1 Cl2 97.06(5) 5_566
Cl1 Cu1 Cl2 122.25(2) 5_566
Cl2 Cu1 Cl2 86.052(18) 5_566
C3 N1 C1 106.79(16) .
C3 N1 Cu1 113.24(13) .
C1 N1 Cu1 139.95(13) .
C3 O1 C2 103.71(17) .
O1 C2 C1 104.72(16) .
O1 C2 H2A 110.8 .
C1 C2 H2A 110.8 .
O1 C2 H2B 110.8 .
C1 C2 H2B 110.8 .
H2A C2 H2B 108.9 .
Cu1 Cl2 Cu1 93.950(18) 5_566
C8 N2 C6 106.97(16) .
C8 N2 Cu1 111.16(13) .
C6 N2 Cu1 141.85(12) .
C8 O2 C7 104.04(16) .
N1 C3 O1 120.05(19) .
N1 C3 C8 118.13(17) .
O1 C3 C8 121.82(18) .
C1 C4 H4A 109.5 .
C1 C4 H4B 109.5 .
H4A C4 H4B 109.5 .
C1 C4 H4C 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
C1 C5 H5A 109.5 .
C1 C5 H5B 109.5 .
H5A C5 H5B 109.5 .
C1 C5 H5C 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
N2 C6 C9 109.17(17) .
N2 C6 C10 110.16(16) .
C9 C6 C10 111.0(2) .
N2 C6 C7 101.68(15) .
C9 C6 C7 113.3(2) .
C10 C6 C7 111.1(2) .
O2 C7 C6 105.47(17) .
O2 C7 H7A 110.6 .
C6 C7 H7A 110.6 .
O2 C7 H7B 110.6 .
C6 C7 H7B 110.6 .
H7A C7 H7B 108.8 .
N2 C8 O2 120.69(19) .
N2 C8 C3 117.78(17) .
O2 C8 C3 121.53(17) .
C6 C9 H9A 109.5 .
C6 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
C6 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C6 C10 H10A 109.5 .
C6 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C6 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.502(2) .
C1 C5 1.506(3) .
C1 C4 1.523(3) .
C1 C2 1.538(3) .
Cl1 Cu1 2.2299(6) .
Cu1 N1 2.0429(15) .
Cu1 N2 2.1144(16) .
Cu1 Cl2 2.2660(5) .
Cu1 Cl2 2.6241(6) 5_566
N1 C3 1.264(3) .
O1 C3 1.326(2) .
O1 C2 1.468(3) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
Cl2 Cu1 2.6240(6) 5_566
N2 C8 1.263(2) .
N2 C6 1.496(2) .
O2 C8 1.323(2) .
O2 C7 1.470(3) .
C3 C8 1.472(3) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C9 1.501(3) .
C6 C10 1.505(3) .
C6 C7 1.537(3) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
