#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:36:13 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230538 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/72/7057233.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_7057233
loop_
_publ_author_name
'Dutta, Basudeb'
'Dey, Arka'
'Naskar, Kaushik'
'Ahmed, Faruk'
'Purkait, Rakesh'
'Islam, Sakhiul'
'Ghosh, Soumen'
'Sinha, Chittaranjan'
'Ray, Partha Pratim'
'Mir, Mohammad Hedayetullah'
_publ_section_title
;
 Cu(ii)-Based binuclear compound for the application of photosensitive
 electronic devices
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8629
_journal_paper_doi               10.1039/C8NJ00313K
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C40 H42 Cl2 Cu2 N6 O16'
_chemical_formula_weight         1060.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2017-05-15 deposited with the CCDC.
2018-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                101.860(4)
_cell_angle_beta                 96.035(5)
_cell_angle_gamma                105.536(4)
_cell_formula_units_Z            1
_cell_length_a                   8.3736(8)
_cell_length_b                   10.9069(9)
_cell_length_c                   14.1280(14)
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.56
_cell_volume                     1198.9(2)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.1383
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33320
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.316
_diffrn_reflns_theta_min         2.184
_exptl_absorpt_coefficient_mu    1.071
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.47
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0747P)²+1.1443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1580
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5233
_reflns_number_total             5960
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj00313k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7057233.cif.'
_cod_original_cell_volume        1198.94(19)
_cod_database_code               7057233
_shelx_shelxl_version_number     2016/4
_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.
;
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
CU1 Cu 0.43528(3) 0.30956(3) 0.82256(2) 0.02847(13) Uani 1 1 d . .
CL1 Cl 0.26211(14) 0.75866(9) 0.73527(9) 0.0682(3) Uani 1 1 d . .
O1 O 0.6554(2) 0.38860(19) 0.91489(13) 0.0332(4) Uani 1 1 d . .
O1W O 0.3742(3) 0.5084(2) 0.88755(15) 0.0446(5) Uani 1 1 d . .
N2 N 0.2103(3) 0.2272(2) 0.73100(15) 0.0297(4) Uani 1 1 d . .
N1 N 0.3381(3) 0.2301(2) 0.92785(15) 0.0290(4) Uani 1 1 d . .
N3 N 0.5418(3) 0.3883(2) 0.71909(16) 0.0319(4) Uani 1 1 d . .
O2 O 0.8154(3) 0.2674(3) 0.8550(2) 0.0770(10) Uani 1 1 d . .
C15 C 0.7021(4) 0.4959(4) 0.5779(3) 0.0487(7) Uani 1 1 d . .
C4 C 0.3605(4) 0.1133(3) 1.0512(2) 0.0459(7) Uani 1 1 d . .
H4 H 0.420412 0.068499 1.082807 0.055 Uiso 1 1 calc R U
C7 C 0.1449(4) 0.0966(3) 0.7036(2) 0.0388(6) Uani 1 1 d . .
H7 H 0.203656 0.045285 0.728017 0.047 Uiso 1 1 calc R U
C3 C 0.2121(4) 0.1282(3) 1.0800(2) 0.0406(6) Uani 1 1 d . .
C9 C -0.0978(4) 0.1080(3) 0.6046(2) 0.0442(7) Uani 1 1 d . .
C8 C -0.0054(4) 0.0351(3) 0.6411(2) 0.0442(7) Uani 1 1 d . .
H8 H -0.045215 -0.056024 0.623237 0.053 Uiso 1 1 calc R U
C19 C 0.7926(3) 0.3627(3) 0.9085(2) 0.0373(6) Uani 1 1 d . .
C5 C 0.4190(4) 0.1644(3) 0.9761(2) 0.0394(6) Uani 1 1 d . .
H5 H 0.518701 0.153025 0.957968 0.047 Uiso 1 1 calc R U
C1 C 0.1956(3) 0.2454(3) 0.9558(2) 0.0379(6) Uani 1 1 d . .
H1 H 0.137637 0.290403 0.922966 0.045 Uiso 1 1 calc R U
C2 C 0.1310(4) 0.1975(3) 1.0306(2) 0.0447(7) Uani 1 1 d . .
H2 H 0.032379 0.211768 1.048277 0.054 Uiso 1 1 calc R U
C10 C -0.0297(4) 0.2434(3) 0.6333(2) 0.0483(7) Uani 1 1 d . .
H10 H -0.086671 0.296823 0.610482 0.058 Uiso 1 1 calc R U
C11 C 0.1231(4) 0.2986(3) 0.6959(2) 0.0408(6) Uani 1 1 d . .
H11 H 0.166779 0.389585 0.714275 0.049 Uiso 1 1 calc R U
C14 C 0.7221(6) 0.5676(4) 0.6731(3) 0.0624(10) Uani 1 1 d . .
H14 H 0.791699 0.653740 0.691806 0.075 Uiso 1 1 calc R U
C16 C 0.6017(4) 0.3686(4) 0.5559(2) 0.0482(7) Uani 1 1 d . .
H16 H 0.585469 0.315899 0.492779 0.058 Uiso 1 1 calc R U
C6 C 0.1472(6) 0.0733(4) 1.1626(3) 0.0623(10) Uani 1 1 d . .
H6A H 0.221337 0.028911 1.186750 0.093 Uiso 1 1 calc R U
H6B H 0.141974 0.143548 1.214589 0.093 Uiso 1 1 calc R U
H6C H 0.036751 0.012504 1.139112 0.093 Uiso 1 1 calc R U
C17 C 0.5245(4) 0.3182(3) 0.6273(2) 0.0408(6) Uani 1 1 d . .
H17 H 0.457274 0.231293 0.610561 0.049 Uiso 1 1 calc R U
C18 C 0.7886(6) 0.5562(5) 0.5039(3) 0.0735(12) Uani 1 1 d . .
H18A H 0.852376 0.645716 0.534034 0.110 Uiso 1 1 calc R U
H18B H 0.862655 0.508095 0.479821 0.110 Uiso 1 1 calc R U
H18C H 0.706094 0.553585 0.450273 0.110 Uiso 1 1 calc R U
C12 C -0.2650(5) 0.0450(5) 0.5374(3) 0.0689(12) Uani 1 1 d . .
H12A H -0.308750 0.111892 0.520370 0.103 Uiso 1 1 calc R U
H12B H -0.250563 -0.010783 0.478936 0.103 Uiso 1 1 calc R U
H12C H -0.342326 -0.006327 0.570194 0.103 Uiso 1 1 calc R U
C13 C 0.6400(5) 0.5127(3) 0.7410(2) 0.0516(8) Uani 1 1 d . .
H13 H 0.653437 0.564117 0.804254 0.062 Uiso 1 1 calc R U
O3 O 0.2642(8) 0.8533(6) 0.8165(4) 0.156(2) Uani 1 1 d . .
O6 O 0.1363(7) 0.7540(6) 0.6598(4) 0.148(2) Uani 1 1 d . .
O4 O 0.2564(11) 0.6415(5) 0.7488(5) 0.195(4) Uani 1 1 d . .
O5 O 0.4167(8) 0.8080(8) 0.7067(5) 0.175(3) Uani 1 1 d . .
O2W O 0.5240(3) 0.1065(3) 0.7460(2) 0.0567(6) Uani 1 1 d . .
C20 C 0.9403(3) 0.4614(3) 0.9740(2) 0.0387(6) 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
O1 CU1 N1 88.55(8) .
O1 CU1 N3 89.48(9) .
N1 CU1 N3 177.65(8) .
O1 CU1 N2 178.79(8) .
N1 CU1 N2 90.26(9) .
N3 CU1 N2 91.72(9) .
O1 CU1 O1W 86.15(8) .
N1 CU1 O1W 91.02(8) .
N3 CU1 O1W 90.12(8) .
N2 CU1 O1W 94.06(9) .
O4 CL1 O3 116.8(4) .
O4 CL1 O5 106.7(6) .
O3 CL1 O5 103.3(4) .
O4 CL1 O6 112.6(4) .
O3 CL1 O6 109.3(4) .
O5 CL1 O6 107.1(4) .
C19 O1 CU1 128.68(17) .
C11 N2 C7 117.5(2) .
C11 N2 CU1 122.45(19) .
C7 N2 CU1 120.02(19) .
C1 N1 C5 117.4(2) .
C1 N1 CU1 121.75(18) .
C5 N1 CU1 120.76(19) .
C17 N3 C13 117.0(3) .
C17 N3 CU1 122.00(19) .
C13 N3 CU1 120.9(2) .
C16 C15 C14 116.8(3) .
C16 C15 C18 122.6(4) .
C14 C15 C18 120.6(4) .
C5 C4 C3 120.2(3) .
N2 C7 C8 122.8(3) .
C2 C3 C4 116.7(3) .
C2 C3 C6 122.6(3) .
C4 C3 C6 120.7(3) .
C8 C9 C10 116.7(3) .
C8 C9 C12 122.2(3) .
C10 C9 C12 121.0(3) .
C7 C8 C9 120.4(3) .
O2 C19 O1 127.6(3) .
O2 C19 C20 118.0(3) .
O1 C19 C20 114.3(2) .
N1 C5 C4 122.6(3) .
N1 C1 C2 122.8(3) .
C1 C2 C3 120.2(3) .
C11 C10 C9 119.8(3) .
N2 C11 C10 122.8(3) .
C15 C14 C13 120.6(3) .
C15 C16 C17 120.1(3) .
N3 C17 C16 123.1(3) .
N3 C13 C14 122.4(3) .
C20 C20 C19 178.7(4) 2_767
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
CU1 O1 2.0056(17) .
CU1 N1 2.008(2) .
CU1 N3 2.013(2) .
CU1 N2 2.033(2) .
CU1 O1W 2.384(2) .
CL1 O4 1.320(4) .
CL1 O3 1.372(5) .
CL1 O5 1.397(6) .
CL1 O6 1.401(4) .
O1 C19 1.263(3) .
N2 C11 1.332(3) .
N2 C7 1.338(3) .
N1 C1 1.337(3) .
N1 C5 1.342(3) .
N3 C17 1.335(3) .
N3 C13 1.338(4) .
O2 C19 1.225(4) .
C15 C16 1.368(5) .
C15 C14 1.378(5) .
C15 C18 1.497(5) .
C4 C5 1.371(4) .
C4 C3 1.386(5) .
C7 C8 1.372(4) .
C3 C2 1.383(4) .
C3 C6 1.504(4) .
C9 C8 1.383(5) .
C9 C10 1.387(5) .
C9 C12 1.507(4) .
C19 C20 1.476(4) .
C1 C2 1.371(4) .
C10 C11 1.383(4) .
C14 C13 1.380(5) .
C16 C17 1.384(4) .
C20 C20 1.179(6) 2_767
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
C11 N2 C7 C8 0.6(4)
CU1 N2 C7 C8 -179.2(2)
C5 C4 C3 C2 -0.9(5)
C5 C4 C3 C6 -179.6(3)
N2 C7 C8 C9 -1.1(5)
C10 C9 C8 C7 0.9(5)
C12 C9 C8 C7 -178.8(3)
CU1 O1 C19 O2 -14.9(5)
CU1 O1 C19 C20 164.7(2)
C1 N1 C5 C4 0.3(4)
CU1 N1 C5 C4 177.3(2)
C3 C4 C5 N1 0.1(5)
C5 N1 C1 C2 0.2(4)
CU1 N1 C1 C2 -176.8(2)
N1 C1 C2 C3 -1.1(5)
C4 C3 C2 C1 1.4(5)
C6 C3 C2 C1 -179.9(3)
C8 C9 C10 C11 -0.4(5)
C12 C9 C10 C11 179.3(3)
C7 N2 C11 C10 -0.1(5)
CU1 N2 C11 C10 179.8(2)
C9 C10 C11 N2 0.0(5)
C16 C15 C14 C13 -1.7(6)
C18 C15 C14 C13 178.8(4)
C14 C15 C16 C17 0.8(5)
C18 C15 C16 C17 -179.8(3)
C13 N3 C17 C16 -0.4(5)
CU1 N3 C17 C16 -177.4(2)
C15 C16 C17 N3 0.3(5)
C17 N3 C13 C14 -0.6(5)
CU1 N3 C13 C14 176.4(3)
C15 C14 C13 N3 1.7(7)
