#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:06:29 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229011 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/99/7229975.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_7229975
loop_
_publ_author_name
'Dankhoff, Katja'
'Weber, Birgit'
_publ_section_title
;
 Novel Cu(ii) complexes with NNO-Schiff base-like ligands -- structures
 and magnetic properties
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              818
_journal_paper_doi               10.1039/C7CE02007D
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C36 H34 Cu2 N6 O12'
_chemical_formula_sum            'C36 H34 Cu2 N6 O12'
_chemical_formula_weight         869.76
_chemical_name_common            '[CuL30fNO3]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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_date             2017-07-27
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-11 deposited with the CCDC.
2018-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.713(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2653(4)
_cell_length_b                   8.8823(4)
_cell_length_c                   20.2634(9)
_cell_measurement_reflns_used    9119
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      2.03
_cell_volume                     1830.89(14)
_computing_cell_refinement       X-AREA-STOE
_computing_data_collection       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  STOE-STADIVARI
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13069
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.489
_diffrn_reflns_theta_min         2.028
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.134
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0356P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                3240
_reflns_number_total             4324
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce02007d2.cif
_cod_data_source_block           cl108
_cod_depositor_comments
'Adding full bibliography for 7229962--7229987.cif.'
_cod_database_code               7229975
_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.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.07238(2) 0.32960(3) 0.48341(2) 0.02698(8) Uani 1 1 d . .
O3 O 0.48538(13) 0.24615(18) 0.35096(7) 0.0327(3) Uani 1 1 d . .
O2 O 0.56782(14) 0.14667(19) 0.44920(8) 0.0397(4) Uani 1 1 d . .
O11 O -0.08160(13) 0.45231(17) 0.44622(7) 0.0299(3) Uani 1 1 d . .
O12 O -0.07520(16) 0.3502(2) 0.34879(8) 0.0445(4) Uani 1 1 d . .
O1 O 0.17735(13) 0.43524(16) 0.42773(7) 0.0311(3) Uani 1 1 d . .
C15 C 0.25311(19) 0.5744(2) 0.31620(10) 0.0281(4) Uani 1 1 d . .
H15 H 0.1645 0.5408 0.3096 0.034 Uiso 1 1 calc R U
N1 N -0.02857(16) 0.20357(18) 0.53894(8) 0.0266(4) Uani 1 1 d . .
O13 O -0.17661(19) 0.5604(2) 0.35719(9) 0.0566(5) Uani 1 1 d . .
N2 N 0.21555(15) 0.20249(19) 0.51816(8) 0.0266(4) Uani 1 1 d . .
C10 C 0.34142(18) 0.5127(2) 0.36770(10) 0.0267(4) Uani 1 1 d . .
C8 C 0.36378(18) 0.2760(2) 0.44044(9) 0.0257(4) Uani 1 1 d . .
C9 C 0.29136(18) 0.4007(2) 0.41305(9) 0.0261(4) Uani 1 1 d . .
C16 C 0.48287(18) 0.2185(2) 0.41541(10) 0.0287(4) Uani 1 1 d . .
C2 C -0.2189(2) 0.1214(3) 0.58422(11) 0.0336(5) Uani 1 1 d . .
H2 H -0.3106 0.1298 0.5860 0.040 Uiso 1 1 calc R U
N11 N -0.11184(16) 0.4541(2) 0.38123(9) 0.0317(4) Uani 1 1 d . .
C11 C 0.4695(2) 0.5662(3) 0.37773(12) 0.0358(5) Uani 1 1 d . .
H11 H 0.5300 0.5275 0.4133 0.043 Uiso 1 1 calc R U
C5 C 0.04452(19) 0.1020(2) 0.57710(9) 0.0270(4) Uani 1 1 d . .
C1 C -0.1585(2) 0.2126(2) 0.54283(10) 0.0299(4) Uani 1 1 d . .
H1 H -0.2099 0.2844 0.5161 0.036 Uiso 1 1 calc R U
C4 C -0.0107(2) 0.0060(2) 0.61917(10) 0.0325(5) Uani 1 1 d . .
H4 H 0.0419 -0.0666 0.6449 0.039 Uiso 1 1 calc R U
C7 C 0.32529(18) 0.1897(2) 0.49341(9) 0.0266(4) Uani 1 1 d . .
H7 H 0.3855 0.1155 0.5126 0.032 Uiso 1 1 calc R U
C17 C 0.6051(2) 0.2040(3) 0.32445(12) 0.0419(6) Uani 1 1 d . .
H17A H 0.6071 0.0940 0.3168 0.050 Uiso 1 1 calc R U
H17B H 0.6833 0.2321 0.3561 0.050 Uiso 1 1 calc R U
C13 C 0.4226(2) 0.7337(3) 0.28450(13) 0.0421(5) Uani 1 1 d . .
H13 H 0.4513 0.8076 0.2558 0.050 Uiso 1 1 calc R U
C6 C 0.18908(19) 0.1025(2) 0.57188(10) 0.0295(4) Uani 1 1 d . .
H6A H 0.2387 0.1369 0.6145 0.035 Uiso 1 1 calc R U
H6B H 0.2184 -0.0009 0.5630 0.035 Uiso 1 1 calc R U
C3 C -0.1437(2) 0.0166(3) 0.62346(11) 0.0361(5) Uani 1 1 d . .
H3 H -0.1832 -0.0469 0.6529 0.043 Uiso 1 1 calc R U
C12 C 0.5093(2) 0.6753(3) 0.33626(14) 0.0443(6) Uani 1 1 d . .
H12 H 0.5974 0.7106 0.3434 0.053 Uiso 1 1 calc R U
C14 C 0.2935(2) 0.6838(3) 0.27484(11) 0.0354(5) Uani 1 1 d . .
H14 H 0.2329 0.7247 0.2399 0.042 Uiso 1 1 calc R U
C18 C 0.6050(3) 0.2868(4) 0.26011(13) 0.0527(7) Uani 1 1 d . .
H18A H 0.5281 0.2566 0.2289 0.079 Uiso 1 1 calc R U
H18B H 0.6853 0.2626 0.2410 0.079 Uiso 1 1 calc R U
H18C H 0.6015 0.3954 0.2682 0.079 Uiso 1 1 calc R U
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'
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 N2 92.35(6) .
O1 Cu1 N1 174.90(6) .
N2 Cu1 N1 83.78(7) .
O1 Cu1 O11 89.41(6) .
N2 Cu1 O11 177.12(7) .
N1 Cu1 O11 94.33(6) .
O1 Cu1 O11 88.51(6) 3_566
N2 Cu1 O11 106.91(6) 3_566
N1 Cu1 O11 95.78(6) 3_566
O11 Cu1 O11 75.41(6) 3_566
C16 O3 C17 116.29(15) .
N11 O11 Cu1 117.20(11) .
N11 O11 Cu1 124.89(12) 3_566
Cu1 O11 Cu1 104.59(6) 3_566
C9 O1 Cu1 128.66(13) .
C14 C15 C10 120.70(19) .
C14 C15 H15 119.7 .
C10 C15 H15 119.7 .
C5 N1 C1 118.96(18) .
C5 N1 Cu1 114.30(13) .
C1 N1 Cu1 126.72(13) .
C7 N2 C6 119.55(16) .
C7 N2 Cu1 125.01(14) .
C6 N2 Cu1 115.07(12) .
C11 C10 C15 118.8(2) .
C11 C10 C9 122.43(17) .
C15 C10 C9 118.59(17) .
C9 C8 C7 122.58(17) .
C9 C8 C16 123.73(18) .
C7 C8 C16 113.64(16) .
O1 C9 C8 123.18(19) .
O1 C9 C10 112.57(16) .
C8 C9 C10 124.12(17) .
O2 C16 O3 122.84(19) .
O2 C16 C8 123.57(19) .
O3 C16 C8 113.51(15) .
C1 C2 C3 118.9(2) .
C1 C2 H2 120.5 .
C3 C2 H2 120.5 .
O13 N11 O12 124.16(18) .
O13 N11 O11 116.96(17) .
O12 N11 O11 118.88(16) .
C12 C11 C10 120.2(2) .
C12 C11 H11 119.9 .
C10 C11 H11 119.9 .
N1 C5 C4 121.62(18) .
N1 C5 C6 115.87(18) .
C4 C5 C6 122.49(18) .
N1 C1 C2 122.13(19) .
N1 C1 H1 118.9 .
C2 C1 H1 118.9 .
C5 C4 C3 119.17(19) .
C5 C4 H4 120.4 .
C3 C4 H4 120.4 .
N2 C7 C8 126.13(17) .
N2 C7 H7 116.9 .
C8 C7 H7 116.9 .
O3 C17 C18 107.03(18) .
O3 C17 H17A 110.3 .
C18 C17 H17A 110.3 .
O3 C17 H17B 110.3 .
C18 C17 H17B 110.3 .
H17A C17 H17B 108.6 .
C12 C13 C14 119.5(2) .
C12 C13 H13 120.2 .
C14 C13 H13 120.2 .
N2 C6 C5 109.83(15) .
N2 C6 H6A 109.7 .
C5 C6 H6A 109.7 .
N2 C6 H6B 109.7 .
C5 C6 H6B 109.7 .
H6A C6 H6B 108.2 .
C4 C3 C2 119.2(2) .
C4 C3 H3 120.4 .
C2 C3 H3 120.4 .
C11 C12 C13 120.8(2) .
C11 C12 H12 119.6 .
C13 C12 H12 119.6 .
C15 C14 C13 119.9(2) .
C15 C14 H14 120.1 .
C13 C14 H14 120.1 .
C17 C18 H18A 109.5 .
C17 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C17 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
Cu1 O1 1.9080(15) .
Cu1 N2 1.9112(15) .
Cu1 N1 1.9764(17) .
Cu1 O11 1.9835(13) .
Cu1 O11 2.3997(15) 3_566
O3 C16 1.332(2) .
O3 C17 1.455(2) .
O2 C16 1.215(2) .
O11 N11 1.312(2) .
O11 Cu1 2.3998(15) 3_566
O12 N11 1.221(2) .
O1 C9 1.283(2) .
C15 C14 1.383(3) .
C15 C10 1.399(3) .
C15 H15 0.9500 .
N1 C5 1.349(2) .
N1 C1 1.349(3) .
O13 N11 1.219(2) .
N2 C7 1.298(3) .
N2 C6 1.459(3) .
C10 C11 1.387(3) .
C10 C9 1.492(3) .
C8 C9 1.406(3) .
C8 C7 1.418(3) .
C8 C16 1.476(3) .
C2 C1 1.372(3) .
C2 C3 1.389(3) .
C2 H2 0.9500 .
C11 C12 1.380(3) .
C11 H11 0.9500 .
C5 C4 1.380(3) .
C5 C6 1.502(3) .
C1 H1 0.9500 .
C4 C3 1.383(3) .
C4 H4 0.9500 .
C7 H7 0.9500 .
C17 C18 1.497(3) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C13 C12 1.383(3) .
C13 C14 1.386(3) .
C13 H13 0.9500 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C3 H3 0.9500 .
C12 H12 0.9500 .
C14 H14 0.9500 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C14 C15 C10 C11 1.7(3) .
C14 C15 C10 C9 176.94(18) .
Cu1 O1 C9 C8 -3.8(3) .
Cu1 O1 C9 C10 -179.94(12) .
C7 C8 C9 O1 -8.9(3) .
C16 C8 C9 O1 168.42(18) .
C7 C8 C9 C10 166.79(18) .
C16 C8 C9 C10 -15.9(3) .
C11 C10 C9 O1 135.4(2) .
C15 C10 C9 O1 -39.6(3) .
C11 C10 C9 C8 -40.7(3) .
C15 C10 C9 C8 144.3(2) .
C17 O3 C16 O2 -8.4(3) .
C17 O3 C16 C8 174.88(18) .
C9 C8 C16 O2 155.5(2) .
C7 C8 C16 O2 -27.0(3) .
C9 C8 C16 O3 -27.8(3) .
C7 C8 C16 O3 149.77(18) .
Cu1 O11 N11 O13 -157.96(16) .
Cu1 O11 N11 O13 -23.2(2) 3_566
Cu1 O11 N11 O12 22.7(2) .
Cu1 O11 N11 O12 157.40(14) 3_566
C15 C10 C11 C12 -1.8(3) .
C9 C10 C11 C12 -176.8(2) .
C1 N1 C5 C4 0.9(3) .
Cu1 N1 C5 C4 179.50(15) .
C1 N1 C5 C6 -177.86(17) .
Cu1 N1 C5 C6 0.7(2) .
C5 N1 C1 C2 -0.2(3) .
Cu1 N1 C1 C2 -178.58(15) .
C3 C2 C1 N1 0.1(3) .
N1 C5 C4 C3 -1.5(3) .
C6 C5 C4 C3 177.14(19) .
C6 N2 C7 C8 178.59(19) .
Cu1 N2 C7 C8 5.9(3) .
C9 C8 C7 N2 7.7(3) .
C16 C8 C7 N2 -169.85(19) .
C16 O3 C17 C18 -162.3(2) .
C7 N2 C6 C5 -161.61(17) .
Cu1 N2 C6 C5 11.7(2) .
N1 C5 C6 N2 -7.9(2) .
C4 C5 C6 N2 173.35(18) .
C5 C4 C3 C2 1.4(3) .
C1 C2 C3 C4 -0.7(3) .
C10 C11 C12 C13 0.4(4) .
C14 C13 C12 C11 1.1(4) .
C10 C15 C14 C13 -0.3(3) .
C12 C13 C14 C15 -1.1(3) .
