#------------------------------------------------------------------------------
#$Date: 2022-07-06 11:21:33 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276645 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/15/7061507.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_7061507
loop_
_publ_author_name
'Kuila, Arun'
'Maity, Ribhu'
'Acharya, Prasun'
'Brandao, Paula'
'Maity, Tithi'
'Sepay, Nayim'
'Samanta, Bidhan Chandra'
_publ_section_title
;
 Significant photodegradation of carcinogenic organic dyes by a 1D
 supramolecular heteroleptic Cu(ii) complex under sunlight irradiation
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11804
_journal_page_last               11811
_journal_paper_doi               10.1039/D2NJ01112C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C17 H23 Cl Cu N4 O6'
_chemical_formula_weight         478.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-03 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                94.097(3)
_cell_angle_beta                 107.313(3)
_cell_angle_gamma                100.799(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5573(5)
_cell_length_b                   11.0009(9)
_cell_length_c                   12.5651(9)
_cell_measurement_reflns_used    547
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.90
_cell_volume                     970.58(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            43971
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.138
_diffrn_reflns_theta_min         1.902
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6367
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       Plate
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0249
_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)+(0.0284P)²+0.8516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0662
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3903
_reflns_number_total             4276
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj01112c2.cif
_cod_data_source_block           f
_cod_depositor_comments          'Adding full bibliography for 7061507.cif.'
_cod_original_cell_volume        970.58(12)
_cod_database_code               7061507
_shelx_shelxl_version_number     2018/3
_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_min   0.838
_shelx_estimated_absorpt_t_max   0.962
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.94120(3) 0.69433(2) 0.71773(2) 0.01893(7) Uani 1 1 d . . . . .
O1 O 0.87618(18) 0.51740(11) 0.72145(10) 0.0230(2) Uani 1 1 d . . . . .
O2 O 0.69124(18) 0.28702(11) 0.65893(11) 0.0256(3) Uani 1 1 d . . . . .
N1 N 0.9960(2) 0.72580(13) 0.87987(12) 0.0208(3) Uani 1 1 d . . . . .
N2 N 1.0311(2) 0.88152(13) 0.73161(12) 0.0206(3) Uani 1 1 d . . . . .
H2 H 1.141(3) 0.884(2) 0.730(2) 0.034(6) Uiso 1 1 d . . . . .
N3 N 0.8934(2) 0.66193(12) 0.55419(11) 0.0198(3) Uani 1 1 d . . . . .
N4 N 0.9363(2) 0.59856(13) 0.39629(12) 0.0218(3) Uani 1 1 d . . . . .
H4A H 0.992(3) 0.575(2) 0.359(2) 0.035(6) Uiso 1 1 d . . . . .
C1 C 0.7943(2) 0.46722(15) 0.79173(14) 0.0200(3) Uani 1 1 d . . . . .
C2 C 0.6901(2) 0.34086(16) 0.76062(15) 0.0220(3) Uani 1 1 d . . . . .
C3 C 0.5971(2) 0.28299(17) 0.82909(16) 0.0262(4) Uani 1 1 d . . . . .
H3 H 0.527196 0.199046 0.806729 0.031 Uiso 1 1 calc R U . . .
C4 C 0.6054(3) 0.34769(18) 0.93157(16) 0.0284(4) Uani 1 1 d . . . . .
H4 H 0.538997 0.308113 0.977573 0.034 Uiso 1 1 calc R U . . .
C5 C 0.7094(3) 0.46800(17) 0.96521(15) 0.0256(4) Uani 1 1 d . . . . .
H5 H 0.717212 0.510506 1.035519 0.031 Uiso 1 1 calc R U . . .
C6 C 0.8054(2) 0.52964(16) 0.89642(14) 0.0213(3) Uani 1 1 d . . . . .
C7 C 0.5715(3) 0.16626(17) 0.61501(18) 0.0325(4) Uani 1 1 d . . . . .
H7A H 0.609469 0.106933 0.667376 0.049 Uiso 1 1 calc R U . . .
H7B H 0.583526 0.138748 0.542059 0.049 Uiso 1 1 calc R U . . .
H7C H 0.439250 0.170159 0.605437 0.049 Uiso 1 1 calc R U . . .
C8 C 0.9216(2) 0.65412(16) 0.93851(14) 0.0223(3) Uani 1 1 d . . . . .
H8 H 0.944298 0.684916 1.015049 0.027 Uiso 1 1 calc R U . . .
C9 C 1.1164(3) 0.84969(16) 0.92829(14) 0.0242(3) Uani 1 1 d . . . . .
H9A H 1.251088 0.849238 0.937921 0.029 Uiso 1 1 calc R U . . .
H9B H 1.104806 0.875151 1.002684 0.029 Uiso 1 1 calc R U . . .
C10 C 1.0477(3) 0.93888(16) 0.84654(14) 0.0219(3) Uani 1 1 d . . . . .
H10 H 0.919(3) 0.9414(19) 0.8458(17) 0.025(5) Uiso 1 1 d . . . . .
C11 C 1.1692(3) 1.07062(16) 0.87335(15) 0.0268(4) Uani 1 1 d . . . . .
H11A H 1.299130 1.068471 0.872493 0.032 Uiso 1 1 calc R U . . .
H11B H 1.178004 1.107545 0.949450 0.032 Uiso 1 1 calc R U . . .
C12 C 1.0812(3) 1.15048(16) 0.78639(16) 0.0286(4) Uani 1 1 d . . . . .
H12A H 0.960214 1.163224 0.795784 0.034 Uiso 1 1 calc R U . . .
H12B H 1.168075 1.233394 0.799337 0.034 Uiso 1 1 calc R U . . .
C13 C 1.0438(3) 1.08957(16) 0.66689(16) 0.0284(4) Uani 1 1 d . . . . .
H13A H 1.166512 1.093381 0.652562 0.034 Uiso 1 1 calc R U . . .
H13B H 0.969330 1.137150 0.613236 0.034 Uiso 1 1 calc R U . . .
C14 C 0.9360(3) 0.95373(16) 0.64607(15) 0.0252(4) Uani 1 1 d . . . . .
H14A H 0.805154 0.950469 0.647851 0.030 Uiso 1 1 calc R U . . .
H14B H 0.927653 0.915585 0.570448 0.030 Uiso 1 1 calc R U . . .
C15 C 1.0206(2) 0.65004(15) 0.50301(14) 0.0204(3) Uani 1 1 d . . . . .
H15 H 1.154236 0.674959 0.537858 0.024 Uiso 1 1 calc R U . . .
C16 C 0.7437(3) 0.57488(17) 0.37635(15) 0.0264(4) Uani 1 1 d . . . . .
H16 H 0.647599 0.538321 0.307637 0.032 Uiso 1 1 calc R U . . .
C17 C 0.7179(3) 0.61416(17) 0.47451(15) 0.0253(4) Uani 1 1 d . . . . .
H17 H 0.598650 0.609561 0.486466 0.030 Uiso 1 1 calc R U . . .
Cl1 Cl 0.48116(6) 0.79004(4) 0.74897(4) 0.02940(11) Uani 1 1 d . . . . .
O101 O 0.3245(2) 0.70140(14) 0.76171(13) 0.0360(3) Uani 1 1 d . . . . .
O102 O 0.5875(2) 0.72737(16) 0.69424(14) 0.0422(4) Uani 1 1 d . . . . .
O103 O 0.4036(2) 0.87843(16) 0.67900(17) 0.0518(4) Uani 1 1 d . . . . .
O104 O 0.5994(3) 0.8522(3) 0.85656(17) 0.0798(8) 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'
Cl Cl 0.1484 0.1585 '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 N1 90.38(5) . . ?
O1 Cu1 N3 89.54(5) . . ?
N1 Cu1 N3 178.32(6) . . ?
O1 Cu1 N2 173.42(6) . . ?
N1 Cu1 N2 84.04(6) . . ?
N3 Cu1 N2 95.94(6) . . ?
C1 O1 Cu1 123.70(10) . . ?
C2 O2 C7 117.32(14) . . ?
C8 N1 C9 122.01(15) . . ?
C8 N1 Cu1 125.24(12) . . ?
C9 N1 Cu1 112.36(10) . . ?
C14 N2 C10 110.15(13) . . ?
C14 N2 Cu1 121.05(11) . . ?
C10 N2 Cu1 109.12(10) . . ?
C14 N2 H2 109.3(16) . . ?
C10 N2 H2 107.1(16) . . ?
Cu1 N2 H2 98.8(16) . . ?
C15 N3 C17 105.86(14) . . ?
C15 N3 Cu1 126.63(12) . . ?
C17 N3 Cu1 125.40(12) . . ?
C15 N4 C16 107.94(15) . . ?
C15 N4 H4A 122.3(18) . . ?
C16 N4 H4A 128.7(18) . . ?
O1 C1 C6 124.30(15) . . ?
O1 C1 C2 117.72(15) . . ?
C6 C1 C2 117.97(15) . . ?
O2 C2 C3 125.30(16) . . ?
O2 C2 C1 113.79(14) . . ?
C3 C2 C1 120.90(16) . . ?
C2 C3 C4 120.31(17) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 120.00(16) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.81(17) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 119.95(16) . . ?
C1 C6 C8 121.37(15) . . ?
C5 C6 C8 118.60(15) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C6 124.68(15) . . ?
N1 C8 H8 117.7 . . ?
C6 C8 H8 117.7 . . ?
N1 C9 C10 106.60(14) . . ?
N1 C9 H9A 110.4 . . ?
C10 C9 H9A 110.4 . . ?
N1 C9 H9B 110.4 . . ?
C10 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
N2 C10 C11 110.70(14) . . ?
N2 C10 C9 107.57(13) . . ?
C11 C10 C9 115.36(15) . . ?
N2 C10 H10 106.4(12) . . ?
C11 C10 H10 109.6(12) . . ?
C9 C10 H10 106.8(12) . . ?
C10 C11 C12 109.70(15) . . ?
C10 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C13 C12 C11 111.63(15) . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 C14 112.40(15) . . ?
C12 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
N2 C14 C13 111.28(15) . . ?
N2 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
N2 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
N3 C15 N4 111.02(15) . . ?
N3 C15 H15 124.5 . . ?
N4 C15 H15 124.5 . . ?
C17 C16 N4 106.23(16) . . ?
C17 C16 H16 126.9 . . ?
N4 C16 H16 126.9 . . ?
C16 C17 N3 108.95(16) . . ?
C16 C17 H17 125.5 . . ?
N3 C17 H17 125.5 . . ?
O104 Cl1 O102 110.42(11) . . ?
O104 Cl1 O101 109.21(12) . . ?
O102 Cl1 O101 110.20(10) . . ?
O104 Cl1 O103 110.44(15) . . ?
O102 Cl1 O103 108.65(10) . . ?
O101 Cl1 O103 107.89(9) . . ?
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 1.9236(12) . ?
Cu1 N1 1.9456(14) . ?
Cu1 N3 1.9711(14) . ?
Cu1 N2 2.0215(14) . ?
O1 C1 1.3170(19) . ?
O2 C2 1.372(2) . ?
O2 C7 1.427(2) . ?
N1 C8 1.282(2) . ?
N1 C9 1.464(2) . ?
N2 C14 1.476(2) . ?
N2 C10 1.494(2) . ?
N2 H2 0.83(2) . ?
N3 C15 1.326(2) . ?
N3 C17 1.382(2) . ?
N4 C15 1.331(2) . ?
N4 C16 1.371(2) . ?
N4 H4A 0.77(3) . ?
C1 C6 1.412(2) . ?
C1 C2 1.426(2) . ?
C2 C3 1.382(2) . ?
C3 C4 1.405(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.416(2) . ?
C5 H5 0.9500 . ?
C6 C8 1.448(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C9 C10 1.518(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.518(2) . ?
C10 H10 0.98(2) . ?
C11 C12 1.527(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.522(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.525(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 0.9500 . ?
C16 C17 1.358(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
Cl1 O104 1.4190(17) . ?
Cl1 O102 1.4361(15) . ?
Cl1 O101 1.4422(14) . ?
Cl1 O103 1.4461(18) . ?
