#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:57:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180324 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/38/7153866.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_7153866
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            'C10 H16 Br2 Cu N2 O2'
_chemical_formula_weight         419.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 115.714(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.506(5)
_cell_length_b                   12.627(6)
_cell_length_c                   12.057(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1441.1(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.1099
_diffrn_reflns_av_sigmaI/netI    0.1222
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11871
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    7.053
_exptl_absorpt_correction_T_max  0.3476
_exptl_absorpt_correction_T_min  0.3190
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.077
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.1637
_refine_ls_R_factor_gt           0.0581
_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)+(0.0797P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1699
_reflns_number_gt                1500
_reflns_number_total             3309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ob01027b2.cif
_cod_data_source_block           e:\single~1\131205~1\131205~1\jwg
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/c
_cod_database_code               7153866
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Br1 Br 0.66083(9) 0.04753(8) 0.21552(9) 0.0616(3) Uani 1 1 d .
Cu1 Cu 0.89615(10) 0.09694(8) 0.34918(10) 0.0485(3) Uani 1 1 d .
O1 O 0.9356(7) 0.4013(5) 0.4602(6) 0.0690(19) Uani 1 1 d .
N1 N 0.8427(6) 0.2425(5) 0.3870(6) 0.0419(16) Uani 1 1 d .
C1 C 0.6690(10) 0.2324(8) 0.4747(10) 0.076(3) Uani 1 1 d .
H1A H 0.6233 0.1705 0.4282 0.114 Uiso 1 1 calc R
H1B H 0.6023 0.2729 0.4920 0.114 Uiso 1 1 calc R
H1C H 0.7460 0.2113 0.5507 0.114 Uiso 1 1 calc R
Br2 Br 0.99169(10) -0.07496(8) 0.35994(9) 0.0637(3) Uani 1 1 d .
O2 O 1.1852(6) 0.3395(5) 0.4507(5) 0.0597(17) Uani 1 1 d .
N2 N 1.0819(6) 0.1819(6) 0.3793(6) 0.0420(16) Uani 1 1 d .
C2 C 0.6140(11) 0.3272(9) 0.2741(9) 0.087(4) Uani 1 1 d .
H2A H 0.5695 0.2635 0.2314 0.130 Uiso 1 1 calc R
H2B H 0.6572 0.3632 0.2291 0.130 Uiso 1 1 calc R
H2C H 0.5444 0.3724 0.2811 0.130 Uiso 1 1 calc R
C3 C 0.7250(9) 0.2998(7) 0.4005(8) 0.050(2) Uani 1 1 d .
C4 C 0.8014(10) 0.4004(8) 0.4719(10) 0.073(3) Uani 1 1 d .
H4A H 0.7462 0.4634 0.4355 0.088 Uiso 1 1 calc R
H4B H 0.8185 0.3961 0.5575 0.088 Uiso 1 1 calc R
C5 C 0.9444(9) 0.3063(7) 0.4208(7) 0.045(2) Uani 1 1 d .
C6 C 1.0775(8) 0.2736(7) 0.4158(7) 0.044(2) Uani 1 1 d .
C7 C 1.2902(8) 0.2810(8) 0.4244(8) 0.059(3) Uani 1 1 d .
H7A H 1.3800 0.2776 0.4970 0.071 Uiso 1 1 calc R
H7B H 1.3046 0.3148 0.3585 0.071 Uiso 1 1 calc R
C8 C 1.2271(8) 0.1693(7) 0.3857(8) 0.048(2) Uani 1 1 d .
C9 C 1.2139(10) 0.1415(9) 0.2579(9) 0.076(3) Uani 1 1 d .
H9A H 1.1618 0.1961 0.2008 0.114 Uiso 1 1 calc R
H9B H 1.1651 0.0752 0.2318 0.114 Uiso 1 1 calc R
H9C H 1.3064 0.1357 0.2608 0.114 Uiso 1 1 calc R
C10 C 1.3105(9) 0.0867(8) 0.4832(10) 0.081(3) Uani 1 1 d .
H10A H 1.3174 0.1087 0.5618 0.121 Uiso 1 1 calc R
H10B H 1.4036 0.0798 0.4876 0.121 Uiso 1 1 calc R
H10C H 1.2629 0.0196 0.4614 0.121 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
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'
Br Br -0.2901 2.4595 '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
N1 Cu1 N2 80.0(3)
N1 Cu1 Br2 165.45(18)
N2 Cu1 Br2 96.8(2)
N1 Cu1 Br1 94.73(18)
N2 Cu1 Br1 149.39(18)
Br2 Cu1 Br1 95.05(6)
C5 O1 C4 104.4(7)
C5 N1 C3 106.3(7)
C5 N1 Cu1 112.0(5)
C3 N1 Cu1 141.4(5)
C6 O2 C7 103.6(7)
C6 N2 C8 105.8(7)
C6 N2 Cu1 111.0(5)
C8 N2 Cu1 142.7(6)
N1 C3 C2 108.3(7)
N1 C3 C1 109.9(7)
C2 C3 C1 113.3(9)
N1 C3 C4 101.7(7)
C2 C3 C4 111.2(8)
C1 C3 C4 111.7(8)
O1 C4 C3 103.8(7)
N1 C5 O1 121.5(8)
N1 C5 C6 119.4(8)
O1 C5 C6 119.1(8)
N2 C6 O2 122.7(8)
N2 C6 C5 117.0(7)
O2 C6 C5 120.3(8)
O2 C7 C8 105.1(6)
N2 C8 C9 109.0(7)
N2 C8 C10 110.0(7)
C9 C8 C10 112.9(8)
N2 C8 C7 102.3(6)
C9 C8 C7 110.8(8)
C10 C8 C7 111.3(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Br1 Cu1 2.3751(16)
Cu1 N1 2.031(7)
Cu1 N2 2.116(6)
Cu1 Br2 2.3712(17)
O1 C5 1.307(9)
O1 C4 1.477(11)
N1 C5 1.256(10)
N1 C3 1.501(10)
C1 C3 1.526(12)
O2 C6 1.319(9)
O2 C7 1.471(10)
N2 C6 1.246(10)
N2 C8 1.502(9)
C2 C3 1.504(12)
C3 C4 1.549(12)
C5 C6 1.484(11)
C7 C8 1.542(12)
C8 C9 1.527(12)
C8 C10 1.532(12)
