#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:11:49 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229802 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/69/7046980.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_7046980
loop_
_publ_author_name
'Daneshmand, Pargol'
'Pinon, Leena'
'Schaper, Frank'
_publ_section_title
;
 Dinuclear iminophenoxide copper complexes in rac-lactide polymerisation.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10147
_journal_page_last               10161
_journal_paper_doi               10.1039/c8dt02140f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C40 H28 Cl4 Cu N2 O2'
_chemical_formula_sum            'C40 H28 Cl4 Cu N2 O2'
_chemical_formula_weight         773.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-04-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2018-05-24 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                72.8930(10)
_cell_angle_beta                 72.3310(10)
_cell_angle_gamma                87.6490(10)
_cell_formula_units_Z            1
_cell_length_a                   8.4189(3)
_cell_length_b                   8.9201(3)
_cell_length_c                   12.4839(4)
_cell_measurement_reflns_used    9791
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      60.65
_cell_measurement_theta_min      3.39
_cell_volume                     852.56(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20783
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.638
_diffrn_reflns_theta_min         4.518
_diffrn_source                   'Metal Jet'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.553
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.3855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1752 before and 0.0942 after correction. The Ratio of minimum to maximum transmission is 0.5127. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       block
_exptl_crystal_F_000             395
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.482
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0900P)²+0.2330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1244
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3846
_reflns_number_total             3881
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt02140f2.cif
_cod_data_source_block           comp_14c
_cod_depositor_comments
'Adding full bibliography for 7046963--7046983.cif.'
_cod_database_code               7046980
_shelxl_version_number           2014-3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.665
_shelx_estimated_absorpt_t_min   0.337
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 1.0000 0.5000 0.5000 0.01451(13) Uani 1 2 d S T P
Cl1 Cl 0.12354(6) 0.68118(6) 0.63879(5) 0.02615(14) Uani 1 1 d . . .
Cl2 Cl 0.71954(6) 0.93700(6) 0.33701(5) 0.02932(15) Uani 1 1 d . . .
O1 O 0.85150(17) 0.66167(16) 0.46726(12) 0.0205(3) Uani 1 1 d . . .
N1 N 0.8214(2) 0.38372(18) 0.64831(13) 0.0162(3) Uani 1 1 d . . .
C1 C 0.6647(2) 0.4080(2) 0.66756(16) 0.0174(4) Uani 1 1 d . . .
H1 H 0.5897 0.3313 0.7306 0.021 Uiso 1 1 calc R . .
C2 C 0.5908(2) 0.5390(2) 0.60387(16) 0.0167(4) Uani 1 1 d . . .
C3 C 0.4158(2) 0.5460(2) 0.64350(17) 0.0193(4) Uani 1 1 d . . .
H3 H 0.3505 0.4631 0.7071 0.023 Uiso 1 1 calc R . .
C4 C 0.3400(2) 0.6721(2) 0.59043(18) 0.0199(4) Uani 1 1 d . . .
C5 C 0.4329(3) 0.7949(2) 0.49560(18) 0.0212(4) Uani 1 1 d . . .
H5 H 0.3793 0.8820 0.4593 0.025 Uiso 1 1 calc R . .
C6 C 0.6035(3) 0.7869(2) 0.45602(17) 0.0194(4) Uani 1 1 d . . .
C7 C 0.6901(2) 0.6601(2) 0.50808(16) 0.0166(3) Uani 1 1 d . . .
C8 C 0.8661(2) 0.2513(2) 0.73865(16) 0.0174(4) Uani 1 1 d . . .
H8 H 0.9872 0.2356 0.7044 0.021 Uiso 1 1 calc R . .
C9 C 0.8503(3) 0.2939(2) 0.85123(17) 0.0202(4) Uani 1 1 d . . .
C10 C 0.7590(3) 0.4153(3) 0.88400(19) 0.0270(4) Uani 1 1 d . . .
H10 H 0.6997 0.4780 0.8347 0.032 Uiso 1 1 calc R . .
C11 C 0.7532(3) 0.4465(3) 0.9882(2) 0.0352(5) Uani 1 1 d . . .
H11 H 0.6894 0.5295 1.0094 0.042 Uiso 1 1 calc R . .
C12 C 0.8397(4) 0.3577(3) 1.0605(2) 0.0390(6) Uani 1 1 d . . .
H12 H 0.8355 0.3791 1.1315 0.047 Uiso 1 1 calc R . .
C13 C 0.9324(4) 0.2375(3) 1.0288(2) 0.0402(6) Uani 1 1 d . . .
H13 H 0.9925 0.1762 1.0781 0.048 Uiso 1 1 calc R . .
C14 C 0.9379(3) 0.2056(3) 0.9248(2) 0.0318(5) Uani 1 1 d . . .
H14 H 1.0022 0.1228 0.9038 0.038 Uiso 1 1 calc R . .
C15 C 0.7730(3) 0.0981(2) 0.75735(17) 0.0197(4) Uani 1 1 d . . .
C16 C 0.8403(3) 0.0110(2) 0.67902(19) 0.0240(4) Uani 1 1 d . . .
H16 H 0.9445 0.0447 0.6199 0.029 Uiso 1 1 calc R . .
C17 C 0.7556(3) -0.1252(3) 0.6870(2) 0.0288(5) Uani 1 1 d . . .
H17 H 0.8026 -0.1838 0.6335 0.035 Uiso 1 1 calc R . .
C18 C 0.6040(3) -0.1749(2) 0.7722(2) 0.0293(5) Uani 1 1 d . . .
H18 H 0.5458 -0.2666 0.7765 0.035 Uiso 1 1 calc R . .
C19 C 0.5359(3) -0.0905(3) 0.8521(2) 0.0300(5) Uani 1 1 d . . .
H19 H 0.4320 -0.1250 0.9114 0.036 Uiso 1 1 calc R . .
C20 C 0.6217(3) 0.0451(2) 0.84439(18) 0.0248(4) Uani 1 1 d . . .
H20 H 0.5760 0.1018 0.8993 0.030 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 0.0150 0.0070 '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'
Cl Cl 0.3290 0.5400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.7970 3.6880 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 '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
O1 Cu1 O1 180.0 2_766 .
O1 Cu1 N1 89.79(6) . 2_766
O1 Cu1 N1 90.21(6) . .
O1 Cu1 N1 90.21(6) 2_766 2_766
O1 Cu1 N1 89.79(6) 2_766 .
N1 Cu1 N1 180.0 2_766 .
C7 O1 Cu1 129.88(12) . .
C1 N1 Cu1 123.64(13) . .
C1 N1 C8 116.13(15) . .
C8 N1 Cu1 120.01(12) . .
N1 C1 H1 116.5 . .
N1 C1 C2 127.04(17) . .
C2 C1 H1 116.5 . .
C3 C2 C1 117.60(17) . .
C3 C2 C7 120.85(17) . .
C7 C2 C1 121.50(18) . .
C2 C3 H3 120.0 . .
C4 C3 C2 120.03(18) . .
C4 C3 H3 120.0 . .
C3 C4 Cl1 120.24(16) . .
C3 C4 C5 121.20(19) . .
C5 C4 Cl1 118.55(15) . .
C4 C5 H5 120.6 . .
C6 C5 C4 118.72(18) . .
C6 C5 H5 120.6 . .
C5 C6 Cl2 119.09(15) . .
C5 C6 C7 122.88(18) . .
C7 C6 Cl2 118.03(15) . .
O1 C7 C2 124.18(17) . .
O1 C7 C6 119.51(17) . .
C2 C7 C6 116.31(18) . .
N1 C8 H8 106.2 . .
N1 C8 C9 111.81(15) . .
N1 C8 C15 111.10(15) . .
C9 C8 H8 106.2 . .
C15 C8 H8 106.2 . .
C15 C8 C9 114.72(15) . .
C10 C9 C8 125.06(18) . .
C10 C9 C14 118.0(2) . .
C14 C9 C8 116.89(19) . .
C9 C10 H10 119.5 . .
C9 C10 C11 121.0(2) . .
C11 C10 H10 119.5 . .
C10 C11 H11 119.8 . .
C12 C11 C10 120.4(2) . .
C12 C11 H11 119.8 . .
C11 C12 H12 120.3 . .
C11 C12 C13 119.4(2) . .
C13 C12 H12 120.3 . .
C12 C13 H13 119.8 . .
C12 C13 C14 120.3(2) . .
C14 C13 H13 119.8 . .
C9 C14 C13 120.8(2) . .
C9 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C16 C15 C8 117.83(18) . .
C20 C15 C8 123.40(18) . .
C20 C15 C16 118.70(18) . .
C15 C16 H16 119.7 . .
C17 C16 C15 120.6(2) . .
C17 C16 H16 119.7 . .
C16 C17 H17 119.9 . .
C18 C17 C16 120.2(2) . .
C18 C17 H17 119.9 . .
C17 C18 H18 120.0 . .
C17 C18 C19 120.03(19) . .
C19 C18 H18 120.0 . .
C18 C19 H19 120.2 . .
C18 C19 C20 119.6(2) . .
C20 C19 H19 120.2 . .
C15 C20 C19 120.9(2) . .
C15 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9040(14) 2_766
Cu1 O1 1.9040(14) .
Cu1 N1 2.0183(16) 2_766
Cu1 N1 2.0183(16) .
Cl1 C4 1.744(2) .
Cl2 C6 1.735(2) .
O1 C7 1.297(2) .
N1 C1 1.288(3) .
N1 C8 1.499(2) .
C1 H1 0.9500 .
C1 C2 1.441(3) .
C2 C3 1.410(3) .
C2 C7 1.415(3) .
C3 H3 0.9500 .
C3 C4 1.368(3) .
C4 C5 1.399(3) .
C5 H5 0.9500 .
C5 C6 1.376(3) .
C6 C7 1.422(3) .
C8 H8 1.0000 .
C8 C9 1.528(3) .
C8 C15 1.525(3) .
C9 C10 1.391(3) .
C9 C14 1.395(3) .
C10 H10 0.9500 .
C10 C11 1.394(3) .
C11 H11 0.9500 .
C11 C12 1.380(4) .
C12 H12 0.9500 .
C12 C13 1.382(4) .
C13 H13 0.9500 .
C13 C14 1.396(3) .
C14 H14 0.9500 .
C15 C16 1.399(3) .
C15 C20 1.391(3) .
C16 H16 0.9500 .
C16 C17 1.397(3) .
C17 H17 0.9500 .
C17 C18 1.379(4) .
C18 H18 0.9500 .
C18 C19 1.397(3) .
C19 H19 0.9500 .
C19 C20 1.398(3) .
C20 H20 0.9500 .
