#------------------------------------------------------------------------------
#$Date: 2019-11-17 15:40:51 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230946 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/14/7231482.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_7231482
loop_
_publ_author_name
'Dutta, Basudeb'
'Datta, Joydeep'
'Maity, Suvendu'
'Sinha, Chittaranjan'
'Sun, Di'
'Ray, Partha Pratim'
'Mir, Mohammad Hedayetullah'
_publ_section_title
;
 Electrical property and Schottky behavior of a flexible Schiff-base
 compound: X-ray structure and stabilization of 1D water chain.
;
_journal_issue                   38
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              24744
_journal_page_last               24749
_journal_paper_doi               10.1039/c8cp04569k
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C32 H28 N4 O2 S2'
_chemical_formula_sum            'C32 H28 N4 O2 S2'
_chemical_formula_weight         564.70
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-08-28 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                77.328(3)
_cell_angle_beta                 84.635(3)
_cell_angle_gamma                80.612(3)
_cell_formula_units_Z            1
_cell_length_a                   5.4376(2)
_cell_length_b                   8.0683(4)
_cell_length_c                   17.0332(9)
_cell_measurement_reflns_used    2617
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      3.11
_cell_volume                     718.02(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0289
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5386
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.205
_diffrn_reflns_theta_max         25.205
_diffrn_reflns_theta_min         2.649
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       prism
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.423
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.075
_exptl_transmission_factor_max   0.842
_exptl_transmission_factor_min   0.741
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2565
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0552
_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)+(0.0712P)²+0.3255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1625
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1699
_reflns_number_total             2565
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cp04569k2.cif
_cod_data_source_block           Ligand
_cod_depositor_comments          'Adding full bibliography for 7231482.cif.'
_cod_database_code               7231482
_shelx_shelxl_version_number     2016/6
_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
_atom_site_refinement_flags_occupancy
S1 S 0.65834(17) 0.40831(10) 0.36171(5) 0.0662(3) Uani 1 1 d . . .
N2 N 0.3468(5) 0.5929(3) 0.23675(18) 0.0740(8) Uani 1 1 d . . .
C16 C 0.9446(6) 0.1768(4) 0.46956(18) 0.0545(8) Uani 1 1 d . . .
C15 C 0.8367(6) -0.0825(4) 0.55517(19) 0.0623(8) Uani 1 1 d . . .
H15 H 0.724816 -0.137344 0.592688 0.075 Uiso 1 1 calc R U .
N1 N -0.2070(6) 0.3407(4) 0.0828(2) 0.0850(9) Uani 1 1 d . . .
C12 C 0.6367(5) 0.6323(4) 0.32616(17) 0.0512(7) Uani 1 1 d . . .
O1 O 0.7304(7) 0.0724(4) -0.0006(3) 0.1256(12) Uani 1 1 d D . .
H1A H 0.584(10) 0.052(17) -0.004(9) 0.188 Uiso 0.5 1 d D U P
H1B H 0.70(2) 0.150(12) 0.028(7) 0.188 Uiso 0.5 1 d D U P
C11 C 0.7723(6) 0.7377(4) 0.35416(19) 0.0606(8) Uani 1 1 d . . .
H11 H 0.879763 0.689949 0.395281 0.073 Uiso 1 1 calc R U .
C14 C 0.7829(6) 0.0918(4) 0.5247(2) 0.0635(8) Uani 1 1 d . . .
H14 H 0.634850 0.152692 0.541886 0.076 Uiso 1 1 calc R U .
C7 C 0.4743(6) 0.7063(4) 0.2654(2) 0.0619(8) Uani 1 1 d . . .
C13 C 0.8874(6) 0.3672(4) 0.4370(2) 0.0652(9) Uani 1 1 d . . .
H13A H 1.038907 0.411315 0.413043 0.078 Uiso 1 1 calc R U .
H13B H 0.823040 0.425156 0.480466 0.078 Uiso 1 1 calc R U .
C10 C 0.7501(6) 0.9102(4) 0.3222(2) 0.0678(9) Uani 1 1 d . . .
H10 H 0.842234 0.978339 0.341685 0.081 Uiso 1 1 calc R U .
C3 C 0.0423(6) 0.5403(4) 0.15550(19) 0.0622(8) Uani 1 1 d . . .
C6 C 0.1705(6) 0.6494(4) 0.1919(2) 0.0659(9) Uani 1 1 d . . .
H6 H 0.116863 0.767162 0.180783 0.079 Uiso 1 1 calc R U .
C9 C 0.5956(7) 0.9817(4) 0.2626(3) 0.0886(12) Uani 1 1 d . . .
H9 H 0.581988 1.098861 0.240770 0.106 Uiso 1 1 calc R U .
C8 C 0.4573(8) 0.8806(5) 0.2341(3) 0.0971(13) Uani 1 1 d . . .
H8 H 0.350744 0.930865 0.192947 0.117 Uiso 1 1 calc R U .
C1 C -0.2664(7) 0.5067(5) 0.0733(2) 0.0832(11) Uani 1 1 d . . .
H1 H -0.399219 0.558536 0.041495 0.100 Uiso 1 1 calc R U .
C2 C -0.1488(7) 0.6117(5) 0.1064(2) 0.0746(10) Uani 1 1 d . . .
H2 H -0.198929 0.729926 0.095426 0.090 Uiso 1 1 calc R U .
C4 C 0.1056(8) 0.3655(5) 0.1682(3) 0.0972(14) Uani 1 1 d . . .
H4 H 0.231502 0.309451 0.202060 0.117 Uiso 1 1 calc R U .
C5 C -0.0192(10) 0.2752(5) 0.1302(3) 0.1125(16) Uani 1 1 d . . .
H5 H 0.031699 0.157264 0.138251 0.135 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'
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'
S S 0.1246 0.1234 '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
C12 S1 C13 102.32(14) . .
C6 N2 C7 120.9(3) . .
C14 C16 C15 118.2(3) . 2_756
C14 C16 C13 121.1(3) . .
C15 C16 C13 120.7(3) 2_756 .
C14 C15 C16 120.8(3) . 2_756
C14 C15 H15 119.6 . .
C16 C15 H15 119.6 2_756 .
C1 N1 C5 114.0(3) . .
C7 C12 C11 118.7(3) . .
C7 C12 S1 116.9(2) . .
C11 C12 S1 124.5(2) . .
H1A O1 H1B 103(5) . .
C10 C11 C12 121.1(3) . .
C10 C11 H11 119.4 . .
C12 C11 H11 119.4 . .
C16 C14 C15 121.1(3) . .
C16 C14 H14 119.5 . .
C15 C14 H14 119.5 . .
C8 C7 C12 118.8(3) . .
C8 C7 N2 124.5(3) . .
C12 C7 N2 116.6(3) . .
C16 C13 S1 109.49(19) . .
C16 C13 H13A 109.8 . .
S1 C13 H13A 109.8 . .
C16 C13 H13B 109.8 . .
S1 C13 H13B 109.8 . .
H13A C13 H13B 108.2 . .
C9 C10 C11 120.4(3) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C2 C3 C4 116.7(3) . .
C2 C3 C6 120.4(3) . .
C4 C3 C6 122.9(3) . .
N2 C6 C3 123.7(3) . .
N2 C6 H6 118.2 . .
C3 C6 H6 118.2 . .
C10 C9 C8 119.8(3) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
C7 C8 C9 121.3(3) . .
C7 C8 H8 119.4 . .
C9 C8 H8 119.4 . .
N1 C1 C2 125.4(4) . .
N1 C1 H1 117.3 . .
C2 C1 H1 117.3 . .
C3 C2 C1 119.2(3) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C5 C4 C3 118.8(4) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
N1 C5 C4 125.8(4) . .
N1 C5 H5 117.1 . .
C4 C5 H5 117.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C12 1.764(3) .
S1 C13 1.812(3) .
N2 C6 1.246(4) .
N2 C7 1.422(4) .
C16 C14 1.373(4) .
C16 C15 1.386(4) 2_756
C16 C13 1.506(4) .
C15 C14 1.381(4) .
C15 H15 0.9300 .
N1 C1 1.303(5) .
N1 C5 1.328(5) .
C12 C7 1.391(4) .
C12 C11 1.394(4) .
O1 H1A 0.85(2) .
O1 H1B 0.86(2) .
C11 C10 1.369(4) .
C11 H11 0.9300 .
C14 H14 0.9300 .
C7 C8 1.382(5) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C10 C9 1.346(5) .
C10 H10 0.9300 .
C3 C2 1.367(4) .
C3 C4 1.369(5) .
C3 C6 1.472(4) .
C6 H6 0.9300 .
C9 C8 1.383(5) .
C9 H9 0.9300 .
C8 H8 0.9300 .
C1 C2 1.378(5) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C4 C5 1.363(6) .
C4 H4 0.9300 .
C5 H5 0.9300 .
