#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:34:33 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224287 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/92/7049297.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_7049297
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 Cu2 I2 N4 O6'
_chemical_formula_sum            'C26 H34 Cu2 I2 N4 O6'
_chemical_formula_weight         879.45
_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                95.127(6)
_cell_angle_beta                 98.182(6)
_cell_angle_gamma                105.035(7)
_cell_formula_units_Z            1
_cell_length_a                   7.9435(6)
_cell_length_b                   8.9143(7)
_cell_length_c                   11.1963(8)
_cell_measurement_reflns_used    2765
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1337
_cell_measurement_theta_min      2.8168
_cell_volume                     751.24(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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 0.998
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6385
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    3.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51030
_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    1.944
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.040
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0283
_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)+(0.0350P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                2836
_reflns_number_total             3233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt00471h2.cif
_cod_data_source_block           aldl5cu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7049294--7049302.cif.
;
_cod_database_code               7049297
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 0.51082(4) 0.18587(4) -0.04252(3) 0.01336(10) Uani 1 1 d .
O1 O 0.4592(3) 0.2517(2) 0.11481(18) 0.0189(4) Uani 1 1 d .
O2 O 0.3335(2) -0.0160(2) -0.05466(18) 0.0158(4) Uani 1 1 d .
O3 O 0.1419(3) 0.1067(3) -0.1316(2) 0.0264(5) Uani 1 1 d .
N1 N 0.6772(3) 0.3922(3) -0.0414(2) 0.0151(5) Uani 1 1 d .
N2 N 0.5623(3) 0.1472(3) -0.2192(2) 0.0145(5) Uani 1 1 d .
I1 I 0.95705(3) 0.75556(3) 0.52554(2) 0.03934(10) Uani 1 1 d .
C1 C 0.5668(4) 0.3582(3) 0.1975(3) 0.0165(6) Uani 1 1 d .
C2 C 0.7060(4) 0.4833(3) 0.1726(3) 0.0163(6) Uani 1 1 d .
C3 C 0.8145(4) 0.5962(4) 0.2670(3) 0.0187(6) Uani 1 1 d .
H3A H 0.9034 0.6806 0.2484 0.022 Uiso 1 1 calc R
C4 C 0.7933(4) 0.5859(4) 0.3857(3) 0.0210(6) Uani 1 1 d .
C5 C 0.6583(4) 0.4655(4) 0.4125(3) 0.0235(7) Uani 1 1 d .
H5A H 0.6438 0.4586 0.4948 0.028 Uiso 1 1 calc R
C6 C 0.5464(4) 0.3571(3) 0.3221(3) 0.0209(6) Uani 1 1 d .
H6A H 0.4527 0.2789 0.3428 0.025 Uiso 1 1 calc R
C7 C 0.7397(4) 0.4988(3) 0.0506(3) 0.0155(6) Uani 1 1 d .
H7A H 0.8142 0.5958 0.0373 0.019 Uiso 1 1 calc R
C8 C 0.7364(4) 0.4227(3) -0.1575(3) 0.0166(6) Uani 1 1 d .
H8A H 0.8573 0.4109 -0.1553 0.020 Uiso 1 1 calc R
H8B H 0.7386 0.5310 -0.1724 0.020 Uiso 1 1 calc R
C9 C 0.6085(4) 0.3062(3) -0.2574(3) 0.0166(6) Uani 1 1 d .
H9A H 0.4996 0.3399 -0.2770 0.020 Uiso 1 1 calc R
H9B H 0.6625 0.3030 -0.3316 0.020 Uiso 1 1 calc R
C10 C 0.7161(4) 0.0804(3) -0.2158(3) 0.0183(6) Uani 1 1 d .
H10A H 0.7402 0.0622 -0.2985 0.027 Uiso 1 1 calc R
H10B H 0.6889 -0.0191 -0.1820 0.027 Uiso 1 1 calc R
H10C H 0.8203 0.1540 -0.1646 0.027 Uiso 1 1 calc R
C11 C 0.4135(4) 0.0444(4) -0.3082(3) 0.0209(6) Uani 1 1 d .
H11A H 0.4501 0.0335 -0.3877 0.031 Uiso 1 1 calc R
H11B H 0.3135 0.0902 -0.3149 0.031 Uiso 1 1 calc R
H11C H 0.3779 -0.0590 -0.2810 0.031 Uiso 1 1 calc R
C12 C 0.1766(4) -0.0130(3) -0.1013(2) 0.0156(6) Uani 1 1 d .
C13 C 0.0355(4) -0.1676(4) -0.1192(3) 0.0214(6) Uani 1 1 d .
H13A H -0.0785 -0.1531 -0.1543 0.032 Uiso 1 1 calc R
H13B H 0.0268 -0.2064 -0.0405 0.032 Uiso 1 1 calc R
H13C H 0.0667 -0.2438 -0.1744 0.032 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'
I I -0.4742 1.8119 '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 90.90(8) .
O1 Cu1 N1 91.02(9) .
O2 Cu1 N1 175.48(9) .
O1 Cu1 N2 171.40(8) .
O2 Cu1 N2 94.66(9) .
N1 Cu1 N2 82.97(9) .
O1 Cu1 O2 88.69(7) 2_655
O2 Cu1 O2 74.62(8) 2_655
N1 Cu1 O2 109.51(8) 2_655
N2 Cu1 O2 99.10(8) 2_655
C1 O1 Cu1 125.17(18) .
C12 O2 Cu1 113.18(18) .
C12 O2 Cu1 141.18(18) 2_655
Cu1 O2 Cu1 105.38(8) 2_655
C7 N1 C8 118.2(2) .
C7 N1 Cu1 126.19(19) .
C8 N1 Cu1 115.58(18) .
C11 N2 C9 109.1(2) .
C11 N2 C10 108.6(2) .
C9 N2 C10 110.1(2) .
C11 N2 Cu1 115.47(17) .
C9 N2 Cu1 104.03(16) .
C10 N2 Cu1 109.45(16) .
O1 C1 C2 124.2(3) .
O1 C1 C6 119.7(3) .
C2 C1 C6 116.0(3) .
C3 C2 C1 120.8(3) .
C3 C2 C7 117.6(3) .
C1 C2 C7 121.6(3) .
C4 C3 C2 120.7(3) .
C4 C3 H3A 119.6 .
C2 C3 H3A 119.6 .
C3 C4 C5 119.6(3) .
C3 C4 I1 120.2(2) .
C5 C4 I1 120.2(2) .
C6 C5 C4 121.0(3) .
C6 C5 H5A 119.5 .
C4 C5 H5A 119.5 .
C5 C6 C1 121.8(3) .
C5 C6 H6A 119.1 .
C1 C6 H6A 119.1 .
N1 C7 C2 125.2(3) .
N1 C7 H7A 117.4 .
C2 C7 H7A 117.4 .
N1 C8 C9 108.0(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 110.8(2) .
N2 C9 H9A 109.5 .
C8 C9 H9A 109.5 .
N2 C9 H9B 109.5 .
C8 C9 H9B 109.5 .
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 123.0(3) .
O3 C12 C13 121.3(3) .
O2 C12 C13 115.7(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 1.9393(19) .
Cu1 O2 1.956(2) .
Cu1 N1 1.965(2) .
Cu1 N2 2.094(2) .
Cu1 O2 2.4264(18) 2_655
O1 C1 1.299(4) .
O2 C12 1.290(3) .
O2 Cu1 2.4264(18) 2_655
O3 C12 1.233(3) .
N1 C7 1.283(4) .
N1 C8 1.468(3) .
N2 C11 1.473(4) .
N2 C9 1.486(3) .
N2 C10 1.489(3) .
I1 C4 2.099(3) .
C1 C2 1.431(4) .
C1 C6 1.427(4) .
C2 C3 1.405(4) .
C2 C7 1.440(4) .
C3 C4 1.371(4) .
C3 H3A 0.9500 .
C4 C5 1.395(5) .
C5 C6 1.368(4) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C8 C9 1.511(4) .
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 1.511(4) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
