#------------------------------------------------------------------------------
#$Date: 2024-05-09 03:18:39 +0200 (Thu 09 de May de 2024) $
#$Revision: 291790 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/85/7248596.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_7248596
loop_
_publ_author_name
'Majumdar, Dhrubajyoti'
'Gassoumi, Bouzid'
'Dey, Arka'
'Roy, Sourav'
'Ayachi, Sahbi'
'Hazra, Suman'
'Dalai, Sudipta'
_publ_section_title
;
 Synthesis, characterization, crystal structure, and fabrication of
 photosensitive Schottky device of a binuclear Cu(ii)-Salen complex: a DFT
 investigations
;
_journal_issue                   21
_journal_name_full               'RSC Advances'
_journal_page_first              14992
_journal_page_last               15007
_journal_paper_doi               10.1039/D4RA01846J
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C32 H28 Cu2 N4 O4'
_chemical_formula_weight         659.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-01-29 deposited with the CCDC.	2024-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.479(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.628(3)
_cell_length_b                   6.9771(7)
_cell_length_c                   14.7128(15)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.79
_cell_volume                     2710.2(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39865
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.681
_diffrn_reflns_theta_max         24.681
_diffrn_reflns_theta_min         2.793
_exptl_absorpt_coefficient_mu    1.617
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7450
_exptl_transmission_factor_min   0.4431
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0307
_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)+(0.0407P)²+4.4851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0822
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2070
_reflns_number_total             2295
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra01846j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' 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 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7248596
_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   0.738
_shelx_estimated_absorpt_t_max   0.738
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.73283(2) 0.29470(4) 0.59789(2) 0.02064(13) Uani 1 1 d . . . . .
N1 N 0.68818(8) 0.4689(3) 0.65352(14) 0.0256(5) Uani 1 1 d . . . . .
O1 O 0.68448(7) 0.0917(3) 0.58906(13) 0.0289(4) Uani 1 1 d . . . . .
O2 O 0.78438(6) 0.1237(2) 0.56243(12) 0.0235(4) Uani 1 1 d . . . . .
N2 N 0.78243(8) 0.4980(3) 0.62744(15) 0.0267(5) Uani 1 1 d . . . . .
C7 C 0.64167(10) 0.4383(4) 0.66444(18) 0.0306(6) Uani 1 1 d . . . . .
H7 H 0.624687 0.534764 0.691640 0.037 Uiso 1 1 calc R U . . .
C6 C 0.61429(10) 0.2674(4) 0.63791(19) 0.0290(6) Uani 1 1 d . . . . .
C1 C 0.63676(10) 0.1038(4) 0.60159(17) 0.0268(6) Uani 1 1 d . . . . .
C2 C 0.60504(11) -0.0552(4) 0.5786(2) 0.0369(7) Uani 1 1 d . . . . .
H2 H 0.618568 -0.163947 0.554527 0.044 Uiso 1 1 calc R U . . .
C3 C 0.55469(12) -0.0546(5) 0.5907(2) 0.0468(8) Uani 1 1 d . . . . .
H3 H 0.534821 -0.161734 0.574010 0.056 Uiso 1 1 calc R U . . .
C4 C 0.53318(12) 0.1039(6) 0.6276(3) 0.0523(9) Uani 1 1 d . . . . .
H4 H 0.499266 0.102788 0.636701 0.063 Uiso 1 1 calc R U . . .
C5 C 0.56242(12) 0.2610(5) 0.6502(2) 0.0449(8) Uani 1 1 d . . . . .
H5 H 0.547910 0.367486 0.674453 0.054 Uiso 1 1 calc R U . . .
C8 C 0.71363(11) 0.6438(4) 0.6915(2) 0.0338(6) Uani 1 1 d . . . . .
H8A H 0.725078 0.626888 0.756355 0.041 Uiso 1 1 calc R U . . .
H8B H 0.690343 0.751242 0.684310 0.041 Uiso 1 1 calc R U . . .
C9 C 0.75844(12) 0.6818(4) 0.6402(2) 0.0352(7) Uani 1 1 d . . . . .
H9A H 0.747162 0.740443 0.581344 0.042 Uiso 1 1 calc R U . . .
H9B H 0.782227 0.767767 0.675207 0.042 Uiso 1 1 calc R U . . .
C10 C 0.83085(10) 0.4773(4) 0.64456(18) 0.0311(6) Uani 1 1 d . . . . .
H10 H 0.849870 0.583098 0.666741 0.037 Uiso 1 1 calc R U . . .
C11 C 0.85735(10) 0.3032(4) 0.63185(18) 0.0286(6) Uani 1 1 d . . . . .
C16 C 0.83353(9) 0.1373(4) 0.59073(17) 0.0247(6) Uani 1 1 d . . . . .
C15 C 0.86406(10) -0.0218(4) 0.5778(2) 0.0345(6) Uani 1 1 d . . . . .
H15 H 0.849282 -0.131904 0.550544 0.041 Uiso 1 1 calc R U . . .
C14 C 0.91595(11) -0.0175(5) 0.6050(2) 0.0469(8) Uani 1 1 d . . . . .
H14 H 0.935510 -0.124297 0.595542 0.056 Uiso 1 1 calc R U . . .
C13 C 0.93882(12) 0.1442(6) 0.6459(2) 0.0517(9) Uani 1 1 d . . . . .
H13 H 0.973556 0.145920 0.664570 0.062 Uiso 1 1 calc R U . . .
C12 C 0.91018(11) 0.3003(5) 0.6587(2) 0.0427(8) Uani 1 1 d . . . . .
H12 H 0.925853 0.408758 0.686033 0.051 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'
Cu Cu 0.3201 1.2651 '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'
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 O2 91.13(7) . . ?
O1 Cu1 N2 171.09(8) . . ?
O2 Cu1 N2 91.44(8) . . ?
O1 Cu1 N1 92.77(8) . . ?
O2 Cu1 N1 170.32(8) . . ?
N2 Cu1 N1 83.42(9) . . ?
O1 Cu1 O2 93.90(7) . 7_656 ?
O2 Cu1 O2 86.17(7) . 7_656 ?
N2 Cu1 O2 94.78(8) . 7_656 ?
N1 Cu1 O2 102.38(7) . 7_656 ?
C7 N1 C8 119.6(2) . . ?
C7 N1 Cu1 126.68(19) . . ?
C8 N1 Cu1 113.59(17) . . ?
C1 O1 Cu1 126.93(17) . . ?
C16 O2 Cu1 125.17(16) . . ?
C16 O2 Cu1 110.16(14) . 7_656 ?
Cu1 O2 Cu1 93.83(7) . 7_656 ?
C10 N2 C9 121.2(2) . . ?
C10 N2 Cu1 126.41(19) . . ?
C9 N2 Cu1 111.96(17) . . ?
N1 C7 C6 124.8(2) . . ?
N1 C7 H7 117.6 . . ?
C6 C7 H7 117.6 . . ?
C5 C6 C1 119.1(3) . . ?
C5 C6 C7 117.6(3) . . ?
C1 C6 C7 123.2(2) . . ?
O1 C1 C2 118.5(2) . . ?
O1 C1 C6 124.5(2) . . ?
C2 C1 C6 116.9(2) . . ?
C3 C2 C1 122.1(3) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 122.1(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
N1 C8 C9 108.0(2) . . ?
N1 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
N1 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
N2 C9 C8 107.3(2) . . ?
N2 C9 H9A 110.3 . . ?
C8 C9 H9A 110.3 . . ?
N2 C9 H9B 110.3 . . ?
C8 C9 H9B 110.3 . . ?
H9A C9 H9B 108.5 . . ?
N2 C10 C11 124.6(2) . . ?
N2 C10 H10 117.7 . . ?
C11 C10 H10 117.7 . . ?
C12 C11 C16 118.9(3) . . ?
C12 C11 C10 117.8(3) . . ?
C16 C11 C10 123.3(2) . . ?
O2 C16 C15 117.8(2) . . ?
O2 C16 C11 124.2(2) . . ?
C15 C16 C11 118.0(2) . . ?
C14 C15 C16 121.1(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C13 C14 C15 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C12 C11 122.0(3) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
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 1.9073(18) . ?
Cu1 O2 1.9406(17) . ?
Cu1 N2 1.948(2) . ?
Cu1 N1 1.953(2) . ?
Cu1 O2 2.4120(17) 7_656 ?
N1 C7 1.287(3) . ?
N1 C8 1.470(3) . ?
O1 C1 1.310(3) . ?
O2 C16 1.324(3) . ?
N2 C10 1.289(3) . ?
N2 C9 1.455(3) . ?
C7 C6 1.425(4) . ?
C7 H7 0.9300 . ?
C6 C5 1.417(4) . ?
C6 C1 1.425(4) . ?
C1 C2 1.408(4) . ?
C2 C3 1.375(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C8 C9 1.516(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.430(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.411(4) . ?
C11 C16 1.417(4) . ?
C16 C15 1.404(4) . ?
C15 C14 1.388(4) . ?
C15 H15 0.9300 . ?
C14 C13 1.382(5) . ?
C14 H14 0.9300 . ?
C13 C12 1.357(5) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
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
C8 N1 C7 C6 -174.3(3) . . . . ?
Cu1 N1 C7 C6 0.6(4) . . . . ?
N1 C7 C6 C5 -176.6(3) . . . . ?
N1 C7 C6 C1 4.6(4) . . . . ?
Cu1 O1 C1 C2 170.54(19) . . . . ?
Cu1 O1 C1 C6 -10.0(4) . . . . ?
C5 C6 C1 O1 -178.5(3) . . . . ?
C7 C6 C1 O1 0.3(4) . . . . ?
C5 C6 C1 C2 1.0(4) . . . . ?
C7 C6 C1 C2 179.8(3) . . . . ?
O1 C1 C2 C3 179.2(3) . . . . ?
C6 C1 C2 C3 -0.3(4) . . . . ?
C1 C2 C3 C4 -0.8(5) . . . . ?
C2 C3 C4 C5 1.2(5) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C1 C6 C5 C4 -0.6(5) . . . . ?
C7 C6 C5 C4 -179.5(3) . . . . ?
C7 N1 C8 C9 -158.8(2) . . . . ?
Cu1 N1 C8 C9 25.7(3) . . . . ?
C10 N2 C9 C8 -133.4(3) . . . . ?
Cu1 N2 C9 C8 39.6(3) . . . . ?
N1 C8 C9 N2 -41.1(3) . . . . ?
C9 N2 C10 C11 -178.5(2) . . . . ?
Cu1 N2 C10 C11 9.5(4) . . . . ?
N2 C10 C11 C12 -176.4(3) . . . . ?
N2 C10 C11 C16 6.0(4) . . . . ?
Cu1 O2 C16 C15 164.42(18) . . . . ?
Cu1 O2 C16 C15 -85.4(2) 7_656 . . . ?
Cu1 O2 C16 C11 -16.6(3) . . . . ?
Cu1 O2 C16 C11 93.6(2) 7_656 . . . ?
C12 C11 C16 O2 -179.7(2) . . . . ?
C10 C11 C16 O2 -2.1(4) . . . . ?
C12 C11 C16 C15 -0.7(4) . . . . ?
C10 C11 C16 C15 176.8(2) . . . . ?
O2 C16 C15 C14 179.4(3) . . . . ?
C11 C16 C15 C14 0.4(4) . . . . ?
C16 C15 C14 C13 0.2(5) . . . . ?
C15 C14 C13 C12 -0.6(5) . . . . ?
C14 C13 C12 C11 0.3(5) . . . . ?
C16 C11 C12 C13 0.4(5) . . . . ?
C10 C11 C12 C13 -177.3(3) . . . . ?
