#------------------------------------------------------------------------------
#$Date: 2022-10-27 02:13:17 +0300 (Thu, 27 Oct 2022) $
#$Revision: 278824 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/15/7711559.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_7711559
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            'C13 H15 Cu N2 O5'
_chemical_formula_weight         342.81
_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                69.429(2)
_cell_angle_beta                 67.606(2)
_cell_angle_gamma                74.800(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4346(7)
_cell_length_b                   8.6526(8)
_cell_length_c                   11.0134(10)
_cell_measurement_reflns_used    5031
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.08
_cell_volume                     688.08(11)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5031
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.610
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0354
_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)+(0.0391P)²+0.2214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                2818
_reflns_number_total             3301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2dt03023c2.cif
_cod_data_source_block           Complex_2
_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               7711559
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 0.57449(3) 0.47365(4) 0.37809(3) 0.01877(10) Uani 1 1 d . . .
O1 O 0.4604(2) 0.2733(2) 0.47192(17) 0.0276(4) Uani 1 1 d . . .
N1 N 0.7351(3) 0.3997(3) 0.1902(2) 0.0237(4) Uani 1 1 d . . .
C1 C 0.6814(3) 0.4150(4) 0.0870(3) 0.0337(6) Uani 1 1 d . . .
H1A H 0.5671 0.4618 0.0925 0.040 Uiso 1 1 calc R . .
O2 O 0.3366(2) 0.3122(2) 0.67993(17) 0.0273(4) Uani 1 1 d . . .
N2 N 1.3155(3) 0.1660(3) -0.0314(2) 0.0306(5) Uani 1 1 d . . .
H2A H 1.2918 0.1916 -0.1061 0.037 Uiso 1 1 calc R . .
2 C 0.7867(4) 0.3649(4) -0.0274(3) 0.0418(8) Uani 1 1 d . . .
H0A H 0.7448 0.3795 -0.0981 0.050 Uiso 1 1 calc R . .
O3 O -0.3672(2) 0.4031(2) 0.67397(17) 0.0275(4) Uani 1 1 d . . .
C3 C 0.9557(3) 0.2926(4) -0.0353(3) 0.0348(7) Uani 1 1 d . . .
H3A H 1.0294 0.2578 -0.1116 0.042 Uiso 1 1 calc R . .
O4 O -0.2443(2) 0.3667(2) 0.46547(17) 0.0294(4) Uani 1 1 d . . .
C4 C 1.0138(3) 0.2726(3) 0.0715(2) 0.0237(5) Uani 1 1 d . . .
C5 C 0.8990(3) 0.3296(3) 0.1807(2) 0.0250(5) Uani 1 1 d . . .
H5A H 0.9383 0.3186 0.2521 0.030 Uiso 1 1 calc R . .
O5 O 1.2170(3) 0.1522(3) 0.1912(2) 0.0511(6) Uani 1 1 d . . .
C6 C 1.1906(3) 0.1926(3) 0.0820(2) 0.0286(6) Uani 1 1 d . . .
C7 C 1.4910(3) 0.0940(3) -0.0289(3) 0.0328(6) Uani 1 1 d . . .
H7A H 1.5207 0.1409 0.0263 0.049 Uiso 1 1 calc R . .
H7B H 1.5716 0.1227 -0.1212 0.049 Uiso 1 1 calc R . .
C8 C 0.3670(3) 0.2319(3) 0.5950(2) 0.0211(5) Uani 1 1 d . . .
C9 C 0.2840(3) 0.0767(3) 0.6444(3) 0.0247(5) Uani 1 1 d . . .
H9A H 0.1931 0.0751 0.7313 0.030 Uiso 1 1 calc R . .
H9B H 0.3703 -0.0208 0.6595 0.030 Uiso 1 1 calc R . .
C10 C 0.2069(3) 0.0669(3) 0.5429(3) 0.0280(6) Uani 1 1 d . . .
H10A H 0.3006 0.0567 0.4597 0.034 Uiso 1 1 calc R . .
H10B H 0.1538 -0.0338 0.5812 0.034 Uiso 1 1 calc R . .
C11 C 0.0726(3) 0.2145(4) 0.5055(3) 0.0282(6) Uani 1 1 d . . .
H11A H 0.1261 0.3151 0.4657 0.034 Uiso 1 1 calc R . .
H11B H 0.0387 0.1997 0.4359 0.034 Uiso 1 1 calc R . .
C12 C -0.0891(3) 0.2396(4) 0.6238(3) 0.0340(7) Uani 1 1 d . . .
H12A H -0.1202 0.1309 0.6818 0.041 Uiso 1 1 calc R . .
H12B H -0.0618 0.2904 0.6778 0.041 Uiso 1 1 calc R . .
C13 C -0.2450(3) 0.3458(3) 0.5847(2) 0.0227(5) 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 90.09(8) . 1_655 ?
O1 Cu1 O3 89.63(8) . 2_566 ?
O4 Cu1 O3 167.74(7) 1_655 2_566 ?
O1 Cu1 O2 167.99(7) . 2_666 ?
O4 Cu1 O2 88.33(8) 1_655 2_666 ?
O3 Cu1 O2 89.40(8) 2_566 2_666 ?
O1 Cu1 N1 96.17(7) . . ?
O4 Cu1 N1 92.19(7) 1_655 . ?
O3 Cu1 N1 100.02(7) 2_566 . ?
O2 Cu1 N1 95.78(7) 2_666 . ?
O1 Cu1 Cu1 82.25(5) . 2_666 ?
O4 Cu1 Cu1 77.64(5) 1_655 2_666 ?
O3 Cu1 Cu1 90.18(5) 2_566 2_666 ?
O2 Cu1 Cu1 85.78(5) 2_666 2_666 ?
N1 Cu1 Cu1 169.68(6) . 2_666 ?
C8 O1 Cu1 126.42(17) . . ?
C1 N1 C5 117.2(2) . . ?
C1 N1 Cu1 125.58(16) . . ?
C5 N1 Cu1 117.24(16) . . ?
N1 C1 2 123.2(2) . . ?
C8 O2 Cu1 120.94(15) . 2_666 ?
C6 N2 C7 120.4(2) . . ?
C1 2 C3 118.8(3) . . ?
C13 O3 Cu1 116.13(15) . 2_566 ?
2 C3 C4 119.1(2) . . ?
C13 O4 Cu1 131.00(15) . 1_455 ?
C5 C4 C3 117.6(2) . . ?
C5 C4 C6 116.1(2) . . ?
C3 C4 C6 126.3(2) . . ?
N1 C5 C4 124.0(2) . . ?
O5 C6 N2 121.9(2) . . ?
O5 C6 C4 120.3(2) . . ?
N2 C6 C4 117.8(2) . . ?
N2 C7 C7 111.4(3) . 2_855 ?
O1 C8 O2 124.5(2) . . ?
O1 C8 C9 117.7(2) . . ?
O2 C8 C9 117.8(2) . . ?
C8 C9 C10 112.4(2) . . ?
C11 C10 C9 115.3(2) . . ?
C12 C11 C10 114.9(2) . . ?
C13 C12 C11 115.6(2) . . ?
O3 C13 O4 124.9(2) . . ?
O3 C13 C12 117.9(2) . . ?
O4 C13 C12 117.2(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 O1 1.9641(18) . ?
Cu1 O4 1.9676(16) 1_655 ?
Cu1 O3 1.9696(16) 2_566 ?
Cu1 O2 1.9841(18) 2_666 ?
Cu1 N1 2.2059(19) . ?
Cu1 Cu1 2.6433(6) 2_666 ?
O1 C8 1.257(3) . ?
N1 C1 1.330(3) . ?
N1 C5 1.337(3) . ?
C1 2 1.376(4) . ?
O2 C8 1.266(3) . ?
O2 Cu1 1.9841(18) 2_666 ?
N2 C6 1.340(3) . ?
N2 C7 1.454(3) . ?
2 C3 1.381(4) . ?
O3 C13 1.256(3) . ?
O3 Cu1 1.9696(16) 2_566 ?
C3 C4 1.381(4) . ?
O4 C13 1.258(3) . ?
O4 Cu1 1.9676(16) 1_455 ?
C4 C5 1.381(3) . ?
C4 C6 1.499(3) . ?
O5 C6 1.219(3) . ?
C7 C7 1.514(5) 2_855 ?
C8 C9 1.510(3) . ?
C9 C10 1.526(3) . ?
C10 C11 1.520(3) . ?
C11 C12 1.515(3) . ?
C12 C13 1.510(3) . ?
