#------------------------------------------------------------------------------
#$Date: 2021-02-04 23:52:57 +0100 (jue 04 de feb de 2021) $
#$Revision: 261583 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/15/7241501.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_7241501
loop_
_publ_author_name
'Wang, Qi-Bao'
'Jing, Zi-Yan'
'Hu, Xiang-Ming'
'Lu, Wen-Xin'
'Wang, Peng'
_publ_section_title
;
 Synthesis, structure, and heterogeneous Fenton reaction of new
 Cu(ii)-based discrete Cu2Lx coordination complexes
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              216
_journal_page_last               220
_journal_paper_doi               10.1039/D0CE01363C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C42 H30 Cu N8 O6'
_chemical_formula_weight         806.28
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-02-27 deposited with the CCDC.	2020-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.906(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.779(3)
_cell_length_b                   9.042(3)
_cell_length_c                   23.964(7)
_cell_measurement_reflns_used    951
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.055
_cell_measurement_theta_min      2.41
_cell_volume                     1884.2(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi 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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            10892
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0571
_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)+(0.0469P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                2676
_reflns_number_total             4220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce01363c2.cif
_cod_data_source_block           121031dm
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7241499--7241501.cif.
;
_cod_original_cell_volume        1884.2(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7241501
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 0.5000 0.5000 0.03105(16) Uani 1 2 d S . .
N4 N 0.3486(3) 0.2948(4) 0.50619(13) 0.0441(8) Uani 1 1 d . . .
O1 O 0.2690(2) 0.4117(3) 0.50836(9) 0.0439(6) Uani 1 1 d . . .
O2 O 0.4016(3) 0.2647(3) 0.46282(10) 0.0665(8) Uani 1 1 d . . .
O3 O 0.3686(3) 0.2112(3) 0.54776(12) 0.0694(8) Uani 1 1 d . . .
N1 N -0.0428(3) 0.4450(3) 0.41589(10) 0.0309(6) Uani 1 1 d . . .
C1 C -0.1764(3) 0.4710(3) 0.38216(13) 0.0362(8) Uani 1 1 d . . .
H1 H -0.2602 0.5051 0.3983 0.043 Uiso 1 1 calc R . .
C2 C -0.1934(4) 0.4492(4) 0.32501(14) 0.0386(8) Uani 1 1 d . . .
H2 H -0.2864 0.4710 0.3030 0.046 Uiso 1 1 calc R . .
C3 C -0.0724(4) 0.3950(4) 0.30038(13) 0.0373(8) Uani 1 1 d . . .
H3 H -0.0816 0.3822 0.2616 0.045 Uiso 1 1 calc R . .
C4 C 0.0641(3) 0.3596(3) 0.33451(13) 0.0323(7) Uani 1 1 d . . .
C6 C 0.1948(4) 0.2985(4) 0.31311(12) 0.0373(8) Uani 1 1 d . . .
C7 C 0.3093(4) 0.2556(4) 0.29675(13) 0.0370(8) Uani 1 1 d . . .
N2 N 0.5346(3) 0.1145(3) 0.37327(11) 0.0499(8) Uani 1 1 d . . .
H2A H 0.6040 0.0736 0.3972 0.060 Uiso 1 1 calc R . .
H2B H 0.4483 0.1406 0.3834 0.060 Uiso 1 1 calc R . .
N3 N 1.0754(3) -0.3018(3) 0.47764(10) 0.0292(6) Uani 1 1 d . . .
C5 C 0.0727(3) 0.3895(3) 0.39173(13) 0.0326(7) Uani 1 1 d . . .
H5 H 0.1647 0.3694 0.4146 0.039 Uiso 1 1 calc R . .
C8 C 0.4504(3) 0.2060(3) 0.27909(13) 0.0334(7) Uani 1 1 d . . .
C9 C 0.4818(4) 0.2273(4) 0.22440(13) 0.0390(8) Uani 1 1 d . . .
H9 H 0.4081 0.2732 0.1985 0.047 Uiso 1 1 calc R . .
C10 C 0.6173(4) 0.1833(4) 0.20710(13) 0.0426(9) Uani 1 1 d . . .
C11 C 0.6498(5) 0.2036(6) 0.14729(14) 0.0774(14) Uani 1 1 d . . .
H11A H 0.7576 0.2220 0.1474 0.116 Uiso 1 1 calc R . .
H11B H 0.5916 0.2860 0.1305 0.116 Uiso 1 1 calc R . .
H11C H 0.6209 0.1157 0.1260 0.116 Uiso 1 1 calc R . .
C12 C 0.7269(4) 0.1179(4) 0.24689(12) 0.0368(8) Uani 1 1 d . . .
H12 H 0.8200 0.0881 0.2361 0.044 Uiso 1 1 calc R . .
C13 C 0.7022(3) 0.0958(3) 0.30190(12) 0.0307(7) Uani 1 1 d . . .
C14 C 0.5615(3) 0.1379(3) 0.31922(12) 0.0328(7) Uani 1 1 d . . .
C15 C 0.8205(4) 0.0342(3) 0.34295(12) 0.0330(8) Uani 1 1 d . . .
C16 C 0.9150(3) -0.0125(4) 0.37891(12) 0.0345(7) Uani 1 1 d . . .
C17 C 1.0231(3) -0.0855(3) 0.42025(12) 0.0313(7) Uani 1 1 d . . .
C18 C 1.1691(4) -0.0301(3) 0.43953(13) 0.0375(8) Uani 1 1 d . . .
H18 H 1.2007 0.0609 0.4271 0.045 Uiso 1 1 calc R . .
C19 C 1.2661(4) -0.1139(4) 0.47768(12) 0.0365(8) Uani 1 1 d . . .
H19 H 1.3639 -0.0794 0.4913 0.044 Uiso 1 1 calc R . .
C20 C 1.2168(3) -0.2483(3) 0.49527(12) 0.0318(7) Uani 1 1 d . . .
H20 H 1.2838 -0.3043 0.5203 0.038 Uiso 1 1 calc R . .
C21 C 0.9816(3) -0.2200(3) 0.44091(12) 0.0323(7) Uani 1 1 d . . .
H21 H 0.8833 -0.2558 0.4287 0.039 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'
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
_geom_angle_publ_flag
N3 Cu1 N3 180.0 1_465 3_656 ?
N3 Cu1 N1 88.66(10) 1_465 . ?
N3 Cu1 N1 91.34(10) 3_656 . ?
N3 Cu1 N1 91.34(10) 1_465 3_566 ?
N3 Cu1 N1 88.66(10) 3_656 3_566 ?
N1 Cu1 N1 180.000(1) . 3_566 ?
O2 N4 O3 121.1(3) . . ?
O2 N4 O1 119.6(3) . . ?
O3 N4 O1 119.3(3) . . ?
C5 N1 C1 117.1(3) . . ?
C5 N1 Cu1 118.0(2) . . ?
C1 N1 Cu1 124.8(2) . . ?
N1 C1 C2 122.6(3) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 119.7(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C6 119.4(3) . . ?
C3 C4 C6 123.1(3) . . ?
C7 C6 C4 175.6(4) . . ?
C6 C7 C8 177.8(3) . . ?
C14 N2 H2A 120.0 . . ?
C14 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C21 N3 C20 117.7(3) . . ?
C21 N3 Cu1 118.2(2) . 1_645 ?
C20 N3 Cu1 124.1(2) . 1_645 ?
N1 C5 C4 124.1(3) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
C9 C8 C14 119.7(3) . . ?
C9 C8 C7 121.8(3) . . ?
C14 C8 C7 118.5(3) . . ?
C10 C9 C8 122.5(3) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C9 C10 C12 117.6(3) . . ?
C9 C10 C11 122.4(3) . . ?
C12 C10 C11 120.0(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C10 122.1(3) . . ?
C13 C12 H12 118.9 . . ?
C10 C12 H12 118.9 . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 C15 121.0(3) . . ?
C14 C13 C15 118.8(3) . . ?
N2 C14 C13 120.7(3) . . ?
N2 C14 C8 121.4(3) . . ?
C13 C14 C8 117.9(3) . . ?
C16 C15 C13 176.6(3) . . ?
C15 C16 C17 173.4(4) . . ?
C21 C17 C18 118.3(3) . . ?
C21 C17 C16 118.1(3) . . ?
C18 C17 C16 123.6(3) . . ?
C19 C18 C17 118.4(3) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
N3 C20 C19 122.5(3) . . ?
N3 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
N3 C21 C17 123.5(3) . . ?
N3 C21 H21 118.2 . . ?
C17 C21 H21 118.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 2.008(2) 1_465 ?
Cu1 N3 2.008(2) 3_656 ?
Cu1 N1 2.060(2) . ?
Cu1 N1 2.060(2) 3_566 ?
N4 O2 1.226(3) . ?
N4 O3 1.244(4) . ?
N4 O1 1.273(3) . ?
N1 C5 1.333(4) . ?
N1 C1 1.350(3) . ?
C1 C2 1.371(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.374(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(4) . ?
C4 C6 1.431(4) . ?
C6 C7 1.193(4) . ?
C7 C8 1.435(4) . ?
N2 C14 1.365(4) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N3 C21 1.342(3) . ?
N3 C20 1.345(4) . ?
N3 Cu1 2.008(2) 1_645 ?
C5 H5 0.9300 . ?
C8 C9 1.389(4) . ?
C8 C14 1.413(4) . ?
C9 C10 1.372(4) . ?
C9 H9 0.9300 . ?
C10 C12 1.390(4) . ?
C10 C11 1.511(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.380(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.409(4) . ?
C13 C15 1.441(4) . ?
C15 C16 1.189(4) . ?
C16 C17 1.435(4) . ?
C17 C21 1.381(4) . ?
C17 C18 1.395(4) . ?
C18 C19 1.386(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.375(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2B O2 0.86 2.29 2.916(4) 129.4 .
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Cu1 N1 C5 85.7(2) 1_465 . . . ?
N3 Cu1 N1 C5 -94.3(2) 3_656 . . . ?
N1 Cu1 N1 C5 -124(83) 3_566 . . . ?
N3 Cu1 N1 C1 -89.3(2) 1_465 . . . ?
N3 Cu1 N1 C1 90.7(2) 3_656 . . . ?
N1 Cu1 N1 C1 61(83) 3_566 . . . ?
C5 N1 C1 C2 -3.2(4) . . . . ?
Cu1 N1 C1 C2 171.8(2) . . . . ?
N1 C1 C2 C3 1.8(5) . . . . ?
C1 C2 C3 C4 1.7(5) . . . . ?
C2 C3 C4 C5 -3.6(5) . . . . ?
C2 C3 C4 C6 178.1(3) . . . . ?
C5 C4 C6 C7 -57(4) . . . . ?
C3 C4 C6 C7 121(4) . . . . ?
C4 C6 C7 C8 38(12) . . . . ?
C1 N1 C5 C4 1.1(4) . . . . ?
Cu1 N1 C5 C4 -174.2(2) . . . . ?
C3 C4 C5 N1 2.3(5) . . . . ?
C6 C4 C5 N1 -179.4(3) . . . . ?
C6 C7 C8 C9 -137(9) . . . . ?
C6 C7 C8 C14 41(9) . . . . ?
C14 C8 C9 C10 0.7(5) . . . . ?
C7 C8 C9 C10 178.7(3) . . . . ?
C8 C9 C10 C12 -1.4(5) . . . . ?
C8 C9 C10 C11 178.7(4) . . . . ?
C9 C10 C12 C13 0.6(5) . . . . ?
C11 C10 C12 C13 -179.4(3) . . . . ?
C10 C12 C13 C14 0.9(5) . . . . ?
C10 C12 C13 C15 -177.0(3) . . . . ?
C12 C13 C14 N2 178.9(3) . . . . ?
C15 C13 C14 N2 -3.1(4) . . . . ?
C12 C13 C14 C8 -1.6(4) . . . . ?
C15 C13 C14 C8 176.4(3) . . . . ?
C9 C8 C14 N2 -179.7(3) . . . . ?
C7 C8 C14 N2 2.2(5) . . . . ?
C9 C8 C14 C13 0.8(5) . . . . ?
C7 C8 C14 C13 -177.2(3) . . . . ?
C12 C13 C15 C16 150(6) . . . . ?
C14 C13 C15 C16 -28(6) . . . . ?
C13 C15 C16 C17 124(5) . . . . ?
C15 C16 C17 C21 -31(3) . . . . ?
C15 C16 C17 C18 148(3) . . . . ?
C21 C17 C18 C19 1.1(4) . . . . ?
C16 C17 C18 C19 -177.1(3) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
C21 N3 C20 C19 0.9(4) . . . . ?
Cu1 N3 C20 C19 177.9(2) 1_645 . . . ?
C18 C19 C20 N3 -1.3(5) . . . . ?
C20 N3 C21 C17 0.5(4) . . . . ?
Cu1 N3 C21 C17 -176.7(2) 1_645 . . . ?
C18 C17 C21 N3 -1.5(5) . . . . ?
C16 C17 C21 N3 176.8(3) . . . . ?
