#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/20/7022091.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_7022091
loop_
_publ_author_name
'Dutta, Pradip Kr'
'Panda, Snigdha'
'Krishna, G. Rama'
'Reddy, C. Malla'
'Zade, Sanjio S.'
_publ_section_title
;
 Reaction time dependent formation of Pd(II) and Pt(II) complexes of
 bis(methyl)thiasalen podand.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              476
_journal_page_last               483
_journal_paper_doi               10.1039/c2dt31630g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C18 H20 N2 S2'
_chemical_formula_weight         328.50
_chemical_name_common
N,N'-bis((2-methylthio)phenylmethylene)-1,2-ethanediamine
_chemical_name_systematic
;
N,N'-bis[(2-methylthio)phenylmethylene]-1,2-ethanediamine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
_cell_angle_alpha                86.404(6)
_cell_angle_beta                 86.201(6)
_cell_angle_gamma                79.514(5)
_cell_formula_units_Z            1
_cell_length_a                   4.9290(13)
_cell_length_b                   7.326(2)
_cell_length_c                   11.923(3)
_cell_measurement_reflns_used    2791
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.83
_cell_measurement_theta_min      2.83
_cell_volume                     421.85(19)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD DUO'
_diffrn_measurement_method       '\ f and \ w 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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0349
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6086
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; BRUKER, 2008'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             174
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.216(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         2020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0390
_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)+(0.0426P)²+0.1144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                1621
_reflns_number_total             2020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31630g.txt
_cod_data_source_block           compound_9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7022091
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
C1 C 0.2775(4) 0.3663(2) 0.25975(15) 0.0550(4) Uani 1 1 d .
H1 H 0.1687 0.2760 0.2770 0.066 Uiso 1 1 calc R
C2 C 0.4513(4) 0.3548(3) 0.16438(16) 0.0608(5) Uani 1 1 d .
H2 H 0.4611 0.2567 0.1175 0.073 Uiso 1 1 calc R
C3 C 0.6123(4) 0.4906(2) 0.13846(14) 0.0536(4) Uani 1 1 d .
H3 H 0.7301 0.4824 0.0740 0.064 Uiso 1 1 calc R
C4 C 0.5999(3) 0.6385(2) 0.20735(12) 0.0411(3) Uani 1 1 d .
C5 C 0.7686(3) 0.7835(2) 0.17493(13) 0.0436(4) Uani 1 1 d .
H5 H 0.7925 0.8655 0.2284 0.052 Uiso 1 1 calc R
C6 C 1.0432(4) 0.9464(2) 0.05426(13) 0.0488(4) Uani 1 1 d .
H6A H 1.2379 0.8923 0.0473 0.059 Uiso 1 1 calc R
H6B H 1.0148 1.0299 0.1157 0.059 Uiso 1 1 calc R
C7 C 0.2048(4) 0.7785(3) 0.51543(15) 0.0573(4) Uani 1 1 d .
H7A H 0.0190 0.7817 0.4947 0.086 Uiso 1 1 calc R
H7B H 0.2046 0.8669 0.5716 0.086 Uiso 1 1 calc R
H7C H 0.2793 0.6562 0.5452 0.086 Uiso 1 1 calc R
C8 C 0.4248(3) 0.6482(2) 0.30558(13) 0.0412(3) Uani 1 1 d .
C9 C 0.2632(3) 0.5106(2) 0.33001(14) 0.0490(4) Uani 1 1 d .
H9 H 0.1450 0.5167 0.3943 0.059 Uiso 1 1 calc R
N1 N 0.8801(3) 0.79970(19) 0.07823(11) 0.0517(4) Uani 1 1 d .
S1 S 0.41287(11) 0.83590(6) 0.39379(4) 0.0629(2) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0593(10) 0.0470(8) 0.0649(10) 0.0065(7) -0.0001(8) -0.0302(8)
C2 0.0746(13) 0.0509(9) 0.0638(11) -0.0064(8) 0.0024(9) -0.0308(9)
C3 0.0597(11) 0.0546(9) 0.0503(9) -0.0008(7) 0.0059(8) -0.0242(8)
C4 0.0400(8) 0.0403(7) 0.0452(7) 0.0084(6) -0.0037(6) -0.0162(6)
C5 0.0434(8) 0.0445(8) 0.0461(8) 0.0055(6) -0.0015(6) -0.0194(6)
C6 0.0482(9) 0.0541(9) 0.0486(8) 0.0084(7) 0.0020(7) -0.0263(7)
C7 0.0608(11) 0.0567(10) 0.0555(9) 0.0003(7) 0.0089(8) -0.0185(8)
C8 0.0396(8) 0.0379(7) 0.0478(8) 0.0075(6) -0.0022(6) -0.0146(6)
C9 0.0485(9) 0.0477(8) 0.0540(9) 0.0063(7) 0.0049(7) -0.0226(7)
N1 0.0601(9) 0.0514(7) 0.0486(7) 0.0069(6) 0.0032(6) -0.0289(7)
S1 0.0753(4) 0.0550(3) 0.0653(3) -0.0103(2) 0.0217(2) -0.0370(2)
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'
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_3
C2 C1 C9 120.54(14) .
C1 C2 C3 119.58(16) .
C2 C3 C4 121.03(16) .
C3 C4 C8 119.14(13) .
C3 C4 C5 119.36(14) .
C8 C4 C5 121.49(14) .
N1 C5 C4 122.44(14) .
N1 C6 C6 109.60(16) 2_775
C9 C8 C4 119.00(14) .
C9 C8 S1 122.10(13) .
C4 C8 S1 118.89(10) .
C1 C9 C8 120.69(15) .
C5 N1 C6 118.50(14) .
C8 S1 C7 104.12(8) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.375(3) .
C1 C9 1.379(2) .
C2 C3 1.390(2) .
C3 C4 1.391(2) .
C4 C8 1.406(2) .
C4 C5 1.4820(18) .
C5 N1 1.252(2) .
C6 N1 1.4588(18) .
C6 C6 1.515(3) 2_775
C7 S1 1.7931(18) .
C8 C9 1.3998(19) .
C8 S1 1.7732(16) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 67984997
