#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:34:33 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224287 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/92/7049296.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_7049296
loop_
_publ_author_name
'Cheng, Fu-Yin'
'Tsai, Chen-Yen'
'Huang, Bor-Hunn'
'Lu, Kuan-Yeh'
'Lin, Chu-Chieh'
'Ko, Bao-Tsan'
_publ_section_title
;
 Mono- and dinuclear copper complexes coordinated on NNO-tridentate
 Schiff-base derivatives for copolymerization of cyclohexene oxide and
 cyclic anhydrides.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4667
_journal_page_last               4676
_journal_paper_doi               10.1039/c9dt00471h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C26 H34 Br2 Cu2 N4 O6'
_chemical_formula_sum            'C26 H34 Br2 Cu2 N4 O6'
_chemical_formula_weight         785.47
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_update_record
;
2019-01-29 deposited with the CCDC.    2019-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                96.808(7)
_cell_angle_beta                 99.663(7)
_cell_angle_gamma                104.892(7)
_cell_formula_units_Z            1
_cell_length_a                   7.9409(6)
_cell_length_b                   8.9115(7)
_cell_length_c                   10.9709(9)
_cell_measurement_reflns_used    2661
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.0249
_cell_measurement_theta_min      2.7971
_cell_volume                     728.91(11)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0690
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6597
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    4.247
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0302
_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)+(0.0250P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                2640
_reflns_number_total             3125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt00471h2.cif
_cod_data_source_block           aldl2cu
_cod_depositor_comments
'Adding full bibliography for 7049294--7049302.cif.'
_cod_original_cell_volume        728.91(10)
_cod_database_code               7049296
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 -0.49005(4) 0.18387(3) 0.45803(3) 0.01384(9) Uani 1 1 d .
Br1 Br -0.03152(5) 0.77064(4) 1.02667(3) 0.04248(12) Uani 1 1 d .
O1 O -0.5304(2) 0.25782(19) 0.62156(17) 0.0195(4) Uani 1 1 d .
O2 O -0.6692(2) -0.01767(18) 0.44560(16) 0.0152(4) Uani 1 1 d .
O3 O -0.8662(2) 0.1014(2) 0.36700(18) 0.0254(5) Uani 1 1 d .
N1 N -0.3248(3) 0.3896(2) 0.4580(2) 0.0154(5) Uani 1 1 d .
N2 N -0.4491(3) 0.1363(2) 0.27515(19) 0.0142(5) Uani 1 1 d .
C1 C -0.4189(3) 0.3693(3) 0.7060(2) 0.0161(6) Uani 1 1 d .
C2 C -0.2823(3) 0.4925(3) 0.6786(2) 0.0162(6) Uani 1 1 d .
C3 C -0.1687(4) 0.6112(3) 0.7756(3) 0.0193(6) Uani 1 1 d .
H3A H -0.0810 0.6944 0.7561 0.023 Uiso 1 1 calc R
C4 C -0.1842(4) 0.6075(3) 0.8977(3) 0.0230(6) Uani 1 1 d .
C5 C -0.3163(4) 0.4893(3) 0.9275(3) 0.0227(6) Uani 1 1 d .
H5A H -0.3265 0.4878 1.0125 0.027 Uiso 1 1 calc R
C6 C -0.4310(4) 0.3755(3) 0.8343(3) 0.0205(6) Uani 1 1 d .
H6A H -0.5223 0.2976 0.8561 0.025 Uiso 1 1 calc R
C7 C -0.2557(3) 0.5012(3) 0.5530(2) 0.0157(5) Uani 1 1 d .
H7A H -0.1814 0.5969 0.5389 0.019 Uiso 1 1 calc R
C8 C -0.2734(3) 0.4142(3) 0.3378(2) 0.0174(6) Uani 1 1 d .
H8A H -0.1528 0.4018 0.3390 0.021 Uiso 1 1 calc R
H8B H -0.2719 0.5219 0.3228 0.021 Uiso 1 1 calc R
C9 C -0.4077(3) 0.2936(3) 0.2352(2) 0.0170(6) Uani 1 1 d .
H9A H -0.5181 0.3262 0.2165 0.020 Uiso 1 1 calc R
H9B H -0.3592 0.2871 0.1579 0.020 Uiso 1 1 calc R
C10 C -0.6039(4) 0.0294(3) 0.1838(2) 0.0214(6) Uani 1 1 d .
H10A H -0.5722 0.0140 0.1016 0.032 Uiso 1 1 calc R
H10B H -0.7037 0.0758 0.1772 0.032 Uiso 1 1 calc R
H10C H -0.6384 -0.0724 0.2120 0.032 Uiso 1 1 calc R
C11 C -0.2956(3) 0.0696(3) 0.2774(3) 0.0201(6) Uani 1 1 d .
H11A H -0.2769 0.0475 0.1918 0.030 Uiso 1 1 calc R
H11B H -0.3202 -0.0283 0.3121 0.030 Uiso 1 1 calc R
H11C H -0.1884 0.1456 0.3297 0.030 Uiso 1 1 calc R
C12 C -0.8289(3) -0.0178(3) 0.3974(2) 0.0159(6) Uani 1 1 d .
C13 C -0.9693(3) -0.1733(3) 0.3771(3) 0.0221(6) Uani 1 1 d .
H13A H -1.0852 -0.1607 0.3407 0.033 Uiso 1 1 calc R
H13B H -0.9746 -0.2097 0.4576 0.033 Uiso 1 1 calc R
H13C H -0.9395 -0.2510 0.3198 0.033 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'
Br Br -0.2901 2.4595 '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_3
O1 Cu1 O2 90.99(7) .
O1 Cu1 N1 91.04(8) .
O2 Cu1 N1 174.90(8) .
O1 Cu1 N2 171.57(7) .
O2 Cu1 N2 94.71(7) .
N1 Cu1 N2 82.78(8) .
O1 Cu1 O2 88.93(7) 2_456
O2 Cu1 O2 74.71(7) 2_456
N1 Cu1 O2 110.00(7) 2_456
N2 Cu1 O2 98.56(7) 2_456
C1 O1 Cu1 125.48(16) .
C12 O2 Cu1 113.97(15) .
C12 O2 Cu1 140.59(16) 2_456
Cu1 O2 Cu1 105.29(7) 2_456
C7 N1 C8 118.0(2) .
C7 N1 Cu1 126.24(18) .
C8 N1 Cu1 115.69(15) .
C11 N2 C10 108.73(18) .
C11 N2 C9 110.6(2) .
C10 N2 C9 108.4(2) .
C11 N2 Cu1 109.71(15) .
C10 N2 Cu1 115.34(16) .
C9 N2 Cu1 103.98(14) .
O1 C1 C2 124.0(2) .
O1 C1 C6 119.9(2) .
C2 C1 C6 116.2(2) .
C3 C2 C1 120.5(2) .
C3 C2 C7 117.5(2) .
C1 C2 C7 122.1(2) .
C4 C3 C2 120.4(3) .
C4 C3 H3A 119.8 .
C2 C3 H3A 119.8 .
C3 C4 C5 120.6(3) .
C3 C4 Br1 119.6(2) .
C5 C4 Br1 119.8(2) .
C6 C5 C4 119.9(3) .
C6 C5 H5A 120.1 .
C4 C5 H5A 120.1 .
C5 C6 C1 122.5(3) .
C5 C6 H6A 118.8 .
C1 C6 H6A 118.8 .
N1 C7 C2 125.1(2) .
N1 C7 H7A 117.4 .
C2 C7 H7A 117.4 .
N1 C8 C9 108.1(2) .
N1 C8 H8A 110.1 .
C9 C8 H8A 110.1 .
N1 C8 H8B 110.1 .
C9 C8 H8B 110.1 .
H8A C8 H8B 108.4 .
N2 C9 C8 110.2(2) .
N2 C9 H9A 109.6 .
C8 C9 H9A 109.6 .
N2 C9 H9B 109.6 .
C8 C9 H9B 109.6 .
H9A C9 H9B 108.1 .
N2 C10 H10A 109.5 .
N2 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
N2 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
N2 C11 H11A 109.5 .
N2 C11 H11B 109.5 .
H11A C11 H11B 109.5 .
N2 C11 H11C 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
O3 C12 O2 122.8(2) .
O3 C12 C13 121.3(2) .
O2 C12 C13 115.9(2) .
C12 C13 H13A 109.5 .
C12 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C12 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9435(17) .
Cu1 O2 1.9574(17) .
Cu1 N1 1.961(2) .
Cu1 N2 2.097(2) .
Cu1 O2 2.4073(16) 2_456
Br1 C4 1.901(3) .
O1 C1 1.297(3) .
O2 C12 1.289(3) .
O2 Cu1 2.4074(16) 2_456
O3 C12 1.242(3) .
N1 C7 1.288(3) .
N1 C8 1.469(3) .
N2 C11 1.485(3) .
N2 C10 1.476(3) .
N2 C9 1.491(3) .
C1 C2 1.431(3) .
C1 C6 1.423(4) .
C2 C3 1.409(4) .
C2 C7 1.437(4) .
C3 C4 1.369(4) .
C3 H3A 0.9500 .
C4 C5 1.395(4) .
C5 C6 1.368(4) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C8 C9 1.510(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.504(3) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
