#------------------------------------------------------------------------------
#$Date: 2022-10-27 02:13:17 +0300 (Thu, 27 Oct 2022) $
#$Revision: 278824 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/15/7711558.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_7711558
loop_
_publ_author_name
'Zhang, Xiao-Sa'
'Zhao, Hong-Tian'
'Liu, Yu'
'Li, Wenze'
'Luo, Nan'
'Luan, Jian'
_publ_section_title
;
 Ligand-induced synthesis of two Cu-based coordination polymers and
 derived carbon-coated metal oxide heterojunction for enhanced
 photocatalytic degradation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03023C
_journal_year                    2022
_chemical_formula_sum            'C24 H28 Cu N4 O6'
_chemical_formula_weight         532.04
_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_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
;
2022-04-25 deposited with the CCDC.	2022-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                98.044(9)
_cell_angle_beta                 98.914(9)
_cell_angle_gamma                100.409(10)
_cell_formula_units_Z            2
_cell_length_a                   8.273(3)
_cell_length_b                   9.463(3)
_cell_length_c                   16.205(5)
_cell_measurement_reflns_used    18462
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      1.29
_cell_volume                     1214.1(7)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0774
_diffrn_reflns_av_sigmaI/netI    0.1075
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12326
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0599
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1745
_reflns_number_gt                2723
_reflns_number_total             4214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2dt03023c2.cif
_cod_data_source_block           Complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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 
;
_cod_database_code               7711558
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.04262(8) 0.43444(7) 0.92012(4) 0.0271(3) Uani 1 1 d . . .
N1 N -0.1288(5) 0.2890(5) 0.7983(2) 0.0302(11) Uani 1 1 d . . .
O1 O 0.1776(5) 0.5350(4) 0.9073(2) 0.0434(11) Uani 1 1 d . . .
C1 C -0.2111(7) 0.1549(6) 0.7994(3) 0.0331(14) Uani 1 1 d . . .
H1A H -0.2204 0.1275 0.8517 0.040 Uiso 1 1 calc R . .
O2 O 0.2520(5) 0.6424(4) 1.0429(2) 0.0402(10) Uani 1 1 d . . .
C2 C -0.2826(7) 0.0558(6) 0.7277(3) 0.0380(15) Uani 1 1 d . . .
H2A H -0.3386 -0.0371 0.7312 0.046 Uiso 1 1 calc R . .
N2 N 0.5217(6) 0.5832(6) 0.6547(3) 0.0524(15) Uani 1 1 d . . .
O3 O 0.9451(5) 0.7188(4) 1.0327(2) 0.0404(10) Uani 1 1 d . . .
N3 N -0.1784(6) 0.1934(5) 0.4973(2) 0.0334(12) Uani 1 1 d . . .
H3B H -0.2065 0.1027 0.5007 0.040 Uiso 1 1 calc R . .
C3 C -0.2703(7) 0.0954(6) 0.6497(3) 0.0375(15) Uani 1 1 d . . .
H3A H -0.3195 0.0301 0.6000 0.045 Uiso 1 1 calc R . .
O4 O 0.8690(5) 0.6068(4) 0.8981(2) 0.0403(10) Uani 1 1 d . . .
N4 N 0.1507(6) 0.2929(5) 0.4673(3) 0.0355(12) Uani 1 1 d . . .
H4A H 0.1789 0.3845 0.4659 0.043 Uiso 1 1 calc R . .
C4 C -0.1840(7) 0.2334(5) 0.6463(3) 0.0278(13) Uani 1 1 d . . .
O5 O -0.1344(6) 0.4235(4) 0.5680(2) 0.0508(12) Uani 1 1 d . . .
C5 C -0.1156(7) 0.3257(6) 0.7227(3) 0.0324(14) Uani 1 1 d . . .
H5A H -0.0571 0.4187 0.7213 0.039 Uiso 1 1 calc R . .
O6 O 0.2107(7) 0.1110(4) 0.5337(3) 0.0711(16) Uani 1 1 d . . .
C6 C -0.1639(7) 0.2915(6) 0.5663(3) 0.0319(13) Uani 1 1 d . . .
C7 C -0.1493(7) 0.2312(6) 0.4154(3) 0.0311(13) Uani 1 1 d . . .
H7A H -0.1473 0.3356 0.4175 0.037 Uiso 1 1 calc R . .
C8 C -0.2916(8) 0.1470(6) 0.3461(3) 0.0406(15) Uani 1 1 d . . .
H8A H -0.3948 0.1756 0.3559 0.049 Uiso 1 1 calc R . .
H8B H -0.3041 0.0435 0.3477 0.049 Uiso 1 1 calc R . .
C9 C -0.2599(8) 0.1755(8) 0.2587(3) 0.0510(18) Uani 1 1 d . . .
H9A H -0.3476 0.1131 0.2152 0.061 Uiso 1 1 calc R . .
H9B H -0.2640 0.2760 0.2543 0.061 Uiso 1 1 calc R . .
C10 C -0.0932(9) 0.1469(7) 0.2437(3) 0.0527(18) Uani 1 1 d . . .
H10A H -0.0743 0.1717 0.1895 0.063 Uiso 1 1 calc R . .
H10B H -0.0936 0.0439 0.2416 0.063 Uiso 1 1 calc R . .
C11 C 0.0482(8) 0.2358(7) 0.3136(3) 0.0427(16) Uani 1 1 d . . .
H11A H 0.1537 0.2127 0.3034 0.051 Uiso 1 1 calc R . .
H11B H 0.0545 0.3389 0.3129 0.051 Uiso 1 1 calc R . .
C12 C 0.0195(7) 0.2030(6) 0.3998(3) 0.0291(13) Uani 1 1 d . . .
H12A H 0.0210 0.1000 0.4012 0.035 Uiso 1 1 calc R . .
C13 C 0.2288(8) 0.2407(6) 0.5309(3) 0.0377(15) Uani 1 1 d . . .
C14 C 0.3438(7) 0.3484(6) 0.6010(3) 0.0348(14) Uani 1 1 d . . .
C15 C 0.3817(9) 0.3078(7) 0.6792(4) 0.0557(19) Uani 1 1 d . . .
H15A H 0.3322 0.2162 0.6882 0.067 Uiso 1 1 calc R . .
C16 C 0.5571(9) 0.5375(8) 0.7276(4) 0.060(2) Uani 1 1 d . . .
H16A H 0.6318 0.6018 0.7715 0.073 Uiso 1 1 calc R . .
C17 C 0.4917(9) 0.4025(8) 0.7432(4) 0.059(2) Uani 1 1 d . . .
H17A H 0.5214 0.3761 0.7957 0.071 Uiso 1 1 calc R . .
C18 C 0.4139(7) 0.4880(7) 0.5938(4) 0.0411(15) Uani 1 1 d . . .
H18A H 0.3836 0.5185 0.5426 0.049 Uiso 1 1 calc R . .
C19 C 0.2778(7) 0.6205(6) 0.9679(3) 0.0338(14) Uani 1 1 d . . .
C20 C 0.4365(7) 0.7046(7) 0.9483(3) 0.0409(15) Uani 1 1 d . . .
H20A H 0.4073 0.7768 0.9150 0.049 Uiso 1 1 calc R . .
H20B H 0.4845 0.6376 0.9134 0.049 Uiso 1 1 calc R . .
C21 C 0.5698(7) 0.7818(6) 1.0243(3) 0.0377(14) Uani 1 1 d . . .
H21A H 0.5168 0.8298 1.0664 0.045 Uiso 1 1 calc R . .
H21B H 0.6209 0.7095 1.0494 0.045 Uiso 1 1 calc R . .
C22 C 0.7054(7) 0.8937(6) 1.0033(4) 0.0402(15) Uani 1 1 d . . .
H22A H 0.7862 0.9353 1.0549 0.048 Uiso 1 1 calc R . .
H22B H 0.6554 0.9717 0.9848 0.048 Uiso 1 1 calc R . .
C23 C 0.7988(7) 0.8378(6) 0.9355(3) 0.0325(13) Uani 1 1 d . . .
H23A H 0.7218 0.8075 0.8817 0.039 Uiso 1 1 calc R . .
H23B H 0.8864 0.9167 0.9292 0.039 Uiso 1 1 calc R . .
C24 C 0.8757(6) 0.7110(6) 0.9569(3) 0.0320(13) Uani 1 1 d . . .
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
O1 Cu1 O4 89.17(18) . 1_455 ?
O1 Cu1 O2 167.98(14) . 2_567 ?
O4 Cu1 O2 88.82(17) 1_455 2_567 ?
O1 Cu1 O3 90.95(17) . 2_667 ?
O4 Cu1 O3 167.98(14) 1_455 2_667 ?
O2 Cu1 O3 88.56(17) 2_567 2_667 ?
O1 Cu1 N1 101.73(16) . . ?
O4 Cu1 N1 101.77(16) 1_455 . ?
O2 Cu1 N1 90.28(16) 2_567 . ?
O3 Cu1 N1 89.97(16) 2_667 . ?
O1 Cu1 Cu1 85.76(11) . 2_567 ?
O4 Cu1 Cu1 86.19(11) 1_455 2_567 ?
O2 Cu1 Cu1 82.28(11) 2_567 2_567 ?
O3 Cu1 Cu1 81.83(11) 2_667 2_567 ?
N1 Cu1 Cu1 169.03(12) . 2_567 ?
C1 N1 C5 117.4(4) . . ?
C1 N1 Cu1 116.8(3) . . ?
C5 N1 Cu1 125.6(3) . . ?
C19 O1 Cu1 122.1(3) . . ?
N1 C1 C2 123.2(5) . . ?
C19 O2 Cu1 125.3(4) . 2_567 ?
C1 C2 C3 118.9(5) . . ?
C16 N2 C18 115.7(6) . . ?
C24 O3 Cu1 125.9(4) . 2_667 ?
C6 N3 C7 123.5(4) . . ?
C2 C3 C4 119.3(5) . . ?
C24 O4 Cu1 121.4(4) . 1_655 ?
C13 N4 C12 123.5(5) . . ?
C3 C4 C5 117.3(5) . . ?
C3 C4 C6 124.9(4) . . ?
C5 C4 C6 117.8(4) . . ?
N1 C5 C4 123.8(5) . . ?
O5 C6 N3 124.1(5) . . ?
O5 C6 C4 119.6(5) . . ?
N3 C6 C4 116.3(5) . . ?
N3 C7 C8 109.5(4) . . ?
N3 C7 C12 109.9(4) . . ?
C8 C7 C12 112.4(5) . . ?
C7 C8 C9 111.1(5) . . ?
C10 C9 C8 111.6(5) . . ?
C9 C10 C11 111.3(5) . . ?
C12 C11 C10 110.7(5) . . ?
N4 C12 C11 110.9(4) . . ?
N4 C12 C7 109.1(4) . . ?
C11 C12 C7 110.4(4) . . ?
O6 C13 N4 123.1(5) . . ?
O6 C13 C14 119.5(5) . . ?
N4 C13 C14 117.4(5) . . ?
C18 C14 C15 116.9(5) . . ?
C18 C14 C13 124.4(5) . . ?
C15 C14 C13 118.8(5) . . ?
C17 C15 C14 119.7(6) . . ?
N2 C16 C17 124.8(6) . . ?
C15 C17 C16 117.9(6) . . ?
N2 C18 C14 125.0(6) . . ?
O1 C19 O2 124.3(5) . . ?
O1 C19 C20 117.4(5) . . ?
O2 C19 C20 118.3(5) . . ?
C19 C20 C21 116.1(5) . . ?
C22 C21 C20 113.9(5) . . ?
C21 C22 C23 115.9(5) . . ?
C24 C23 C22 112.4(5) . . ?
O4 C24 O3 124.5(5) . . ?
O4 C24 C23 118.3(5) . . ?
O3 C24 C23 117.2(5) . . ?
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 O1 1.953(4) . ?
Cu1 O4 1.958(4) 1_455 ?
Cu1 O2 1.969(4) 2_567 ?
Cu1 O3 1.969(4) 2_667 ?
Cu1 N1 2.179(4) . ?
Cu1 Cu1 2.6379(14) 2_567 ?
N1 C1 1.331(6) . ?
N1 C5 1.334(6) . ?
O1 C19 1.260(6) . ?
C1 C2 1.365(7) . ?
O2 C19 1.261(6) . ?
O2 Cu1 1.969(4) 2_567 ?
C2 C3 1.381(7) . ?
N2 C16 1.323(8) . ?
N2 C18 1.330(7) . ?
O3 C24 1.258(6) . ?
O3 Cu1 1.969(4) 2_667 ?
N3 C6 1.325(7) . ?
N3 C7 1.467(6) . ?
C3 C4 1.383(7) . ?
O4 C24 1.259(6) . ?
O4 Cu1 1.958(4) 1_655 ?
N4 C13 1.332(7) . ?
N4 C12 1.461(6) . ?
C4 C5 1.386(7) . ?
C4 C6 1.497(7) . ?
O5 C6 1.224(6) . ?
O6 C13 1.218(6) . ?
C7 C8 1.510(7) . ?
C7 C12 1.520(8) . ?
C8 C9 1.532(8) . ?
C9 C10 1.501(9) . ?
C10 C11 1.525(8) . ?
C11 C12 1.516(7) . ?
C13 C14 1.491(7) . ?
C14 C18 1.371(8) . ?
C14 C15 1.383(8) . ?
C15 C17 1.363(8) . ?
C16 C17 1.368(10) . ?
C19 C20 1.510(7) . ?
C20 C21 1.517(7) . ?
C21 C22 1.511(8) . ?
C22 C23 1.527(8) . ?
C23 C24 1.514(7) . ?
