#------------------------------------------------------------------------------
#$Date: 2019-06-20 16:04:46 +0300 (Thu, 20 Jun 2019) $
#$Revision: 216378 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/17/1551766.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_1551766
loop_
_publ_author_name
'KAKUTA, Yoshihisa'
'KURUSHIMA, Michihiro'
'YOSHIOKA, Daisuke'
'MIKURIYA, Masahiro'
_publ_section_title
;
 Preparation and Crystal Structure of a Phenoxo-Bridged Dinuclear
 Copper(II) Complex with N-Salicylidene-2-hydroxy-5-bromobenzylamine
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              49
_journal_paper_doi               10.2116/xraystruct.26.49
_journal_volume                  26
_journal_year                    2010
_chemical_formula_sum            'C36 H44 Br2 Cu2 N2 O8 S4'
_chemical_formula_weight         1047.87
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 111.547(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.994(3)
_cell_length_b                   8.3932(16)
_cell_length_c                   15.755(3)
_cell_measurement_temperature    90(2)
_cell_volume                     2090.2(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXL'
_computing_publication_material  'Bruker SHELXL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'psi 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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12136
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    3.180
_exptl_absorpt_correction_T_max  0.8834
_exptl_absorpt_correction_T_min  0.3556
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            deep-green
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0304
_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)+(0.0353P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                3596
_reflns_number_total             4759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            26_49_1.cif
_cod_data_source_block           cumk409
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/andrius/struct/COD-crude-data/automatic-downloads/current/J-STAGE/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 6524 2018-11-02 12:15:13Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1551766
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Cu Cu 0.511443(19) -0.03420(4) 0.600079(19) 0.01437(8) Uani 1 1 d .
Br Br 0.114613(17) 0.40225(3) 0.454385(18) 0.02241(8) Uani 1 1 d .
S1 S 0.65549(4) 0.22083(7) 0.58388(4) 0.01767(14) Uani 1 1 d .
S2 S 0.25296(5) -0.15825(8) 0.68779(5) 0.02548(16) Uani 1 1 d .
O1 O 0.44953(10) 0.10942(19) 0.49572(11) 0.0147(4) Uani 1 1 d .
O2 O 0.53986(11) -0.2268(2) 0.66726(11) 0.0187(4) Uani 1 1 d .
O3 O 0.62343(11) 0.1557(2) 0.65415(11) 0.0188(4) Uani 1 1 d .
O4 O 0.18623(15) -0.2130(3) 0.72146(15) 0.0445(6) Uani 1 1 d .
N N 0.46110(13) 0.0626(2) 0.67783(13) 0.0144(4) Uani 1 1 d .
C1 C 0.37467(16) 0.1748(3) 0.48494(16) 0.0142(5) Uani 1 1 d .
C2 C 0.30994(17) 0.1873(3) 0.39977(17) 0.0168(5) Uani 1 1 d .
H2A H 0.3189 0.1485 0.3474 0.020 Uiso 1 1 calc R
C3 C 0.23315(17) 0.2547(3) 0.38988(17) 0.0179(5) Uani 1 1 d .
H3A H 0.1899 0.2648 0.3312 0.021 Uiso 1 1 calc R
C4 C 0.22014(16) 0.3077(3) 0.46716(17) 0.0168(5) Uani 1 1 d .
C5 C 0.28227(16) 0.2950(3) 0.55226(16) 0.0150(5) Uani 1 1 d .
H5A H 0.2714 0.3290 0.6044 0.018 Uiso 1 1 calc R
C6 C 0.36059(16) 0.2329(3) 0.56241(16) 0.0143(5) Uani 1 1 d .
C7 C 0.43076(16) 0.2274(3) 0.65436(16) 0.0156(5) Uani 1 1 d .
H7A H 0.4781 0.2956 0.6539 0.019 Uiso 1 1 calc R
H7B H 0.4101 0.2694 0.7011 0.019 Uiso 1 1 calc R
C8 C 0.45370(16) -0.0013(3) 0.74840(16) 0.0161(5) Uani 1 1 d .
H8A H 0.4288 0.0611 0.7822 0.019 Uiso 1 1 calc R
C9 C 0.48022(16) -0.1601(3) 0.78044(16) 0.0158(5) Uani 1 1 d .
C10 C 0.46452(17) -0.2121(3) 0.85723(17) 0.0212(6) Uani 1 1 d .
H10A H 0.4378 -0.1413 0.8853 0.025 Uiso 1 1 calc R
C11 C 0.48640(18) -0.3618(3) 0.89350(18) 0.0243(6) Uani 1 1 d .
H11A H 0.4745 -0.3949 0.9452 0.029 Uiso 1 1 calc R
C12 C 0.52655(18) -0.4639(3) 0.85250(18) 0.0248(6) Uani 1 1 d .
H12A H 0.5425 -0.5676 0.8768 0.030 Uiso 1 1 calc R
C13 C 0.54345(17) -0.4168(3) 0.77769(17) 0.0203(6) Uani 1 1 d .
H13A H 0.5709 -0.4891 0.7513 0.024 Uiso 1 1 calc R
C14 C 0.52128(16) -0.2642(3) 0.73868(16) 0.0165(5) Uani 1 1 d .
C15 C 0.75640(18) 0.3057(4) 0.6458(2) 0.0319(7) Uani 1 1 d .
H15A H 0.7968 0.2206 0.6748 0.048 Uiso 1 1 calc R
H15B H 0.7519 0.3777 0.6927 0.048 Uiso 1 1 calc R
H15C H 0.7760 0.3654 0.6039 0.048 Uiso 1 1 calc R
C16 C 0.59961(18) 0.4021(3) 0.54300(18) 0.0231(6) Uani 1 1 d .
H16A H 0.5406 0.3781 0.5054 0.035 Uiso 1 1 calc R
H16B H 0.6260 0.4594 0.5062 0.035 Uiso 1 1 calc R
H16C H 0.6015 0.4685 0.5949 0.035 Uiso 1 1 calc R
C17 C 0.29223(19) -0.3316(3) 0.6520(2) 0.0299(7) Uani 1 1 d .
H17A H 0.3365 -0.3014 0.6290 0.045 Uiso 1 1 calc R
H17B H 0.2460 -0.3848 0.6034 0.045 Uiso 1 1 calc R
H17C H 0.3159 -0.4044 0.7038 0.045 Uiso 1 1 calc R
C18 C 0.1996(2) -0.0777(4) 0.5774(2) 0.0381(8) Uani 1 1 d .
H18A H 0.1734 0.0241 0.5827 0.057 Uiso 1 1 calc R
H18B H 0.1557 -0.1521 0.5412 0.057 Uiso 1 1 calc R
H18C H 0.2402 -0.0604 0.5473 0.057 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'
S S 0.1246 0.1234 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Cu N 94.99(8) . .
O2 Cu O1 93.80(7) . 3_656
N Cu O1 170.26(8) . 3_656
O2 Cu O1 157.42(7) . .
N Cu O1 92.66(7) . .
O1 Cu O1 77.63(7) 3_656 .
O2 Cu O3 111.36(7) . .
N Cu O3 88.46(7) . .
O1 Cu O3 92.23(6) 3_656 .
O1 Cu O3 90.04(7) . .
O3 S1 C15 106.16(12) . .
O3 S1 C16 106.67(12) . .
C15 S1 C16 97.73(14) . .
O4 S2 C18 106.55(15) . .
O4 S2 C17 106.48(15) . .
C18 S2 C17 96.75(15) . .
C1 O1 Cu 127.48(15) . 3_656
C1 O1 Cu 122.74(14) . .
Cu O1 Cu 102.37(7) 3_656 .
C14 O2 Cu 126.17(16) . .
S1 O3 Cu 115.88(9) . .
C8 N C7 118.3(2) . .
C8 N Cu 125.93(17) . .
C7 N Cu 115.79(15) . .
O1 C1 C2 122.1(2) . .
O1 C1 C6 119.1(2) . .
C2 C1 C6 118.8(2) . .
C3 C2 C1 121.4(2) . .
C3 C2 H2A 119.3 . .
C1 C2 H2A 119.3 . .
C2 C3 C4 118.8(2) . .
C2 C3 H3A 120.6 . .
C4 C3 H3A 120.6 . .
C5 C4 C3 121.2(2) . .
C5 C4 Br 119.52(18) . .
C3 C4 Br 119.23(19) . .
C4 C5 C6 120.3(2) . .
C4 C5 H5A 119.8 . .
C6 C5 H5A 119.8 . .
C5 C6 C1 119.4(2) . .
C5 C6 C7 120.9(2) . .
C1 C6 C7 119.7(2) . .
N C7 C6 110.59(19) . .
N C7 H7A 109.5 . .
C6 C7 H7A 109.5 . .
N C7 H7B 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
N C8 C9 125.1(2) . .
N C8 H8A 117.5 . .
C9 C8 H8A 117.5 . .
C10 C9 C14 119.3(2) . .
C10 C9 C8 117.2(2) . .
C14 C9 C8 123.5(2) . .
C11 C10 C9 122.4(3) . .
C11 C10 H10A 118.8 . .
C9 C10 H10A 118.8 . .
C10 C11 C12 118.2(2) . .
C10 C11 H11A 120.9 . .
C12 C11 H11A 120.9 . .
C13 C12 C11 121.0(3) . .
C13 C12 H12A 119.5 . .
C11 C12 H12A 119.5 . .
C12 C13 C14 122.0(3) . .
C12 C13 H13A 119.0 . .
C14 C13 H13A 119.0 . .
O2 C14 C13 118.7(2) . .
O2 C14 C9 124.3(2) . .
C13 C14 C9 117.0(2) . .
S1 C15 H15A 109.5 . .
S1 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
S1 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
S1 C16 H16A 109.5 . .
S1 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
S1 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
S2 C17 H17A 109.5 . .
S2 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
S2 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
S2 C18 H18A 109.5 . .
S2 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
S2 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu O2 1.8953(17) .
Cu N 1.914(2) .
Cu O1 1.9627(16) 3_656
Cu O1 1.9982(16) .
Cu O3 2.3871(18) .
Br C4 1.903(2) .
S1 O3 1.5046(17) .
S1 C15 1.780(3) .
S1 C16 1.784(3) .
S2 O4 1.490(2) .
S2 C18 1.774(3) .
S2 C17 1.777(3) .
O1 C1 1.338(3) .
O1 Cu 1.9627(16) 3_656
O2 C14 1.314(3) .
N C8 1.282(3) .
N C7 1.475(3) .
C1 C2 1.392(3) .
C1 C6 1.414(3) .
C2 C3 1.378(4) .
C2 H2A 0.9500 .
C3 C4 1.388(3) .
C3 H3A 0.9500 .
C4 C5 1.373(3) .
C5 C6 1.383(3) .
C5 H5A 0.9500 .
C6 C7 1.501(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.438(3) .
C8 H8A 0.9500 .
C9 C10 1.401(3) .
C9 C14 1.421(3) .
C10 C11 1.374(4) .
C10 H10A 0.9500 .
C11 C12 1.393(4) .
C11 H11A 0.9500 .
C12 C13 1.370(4) .
C12 H12A 0.9500 .
C13 C14 1.410(3) .
C13 H13A 0.9500 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
