Intramolecular hydrogen bonding in dibenzyl 2,2'-(propane-1,3-diyldiimino)bis(cyclopent-1-ene-1-carbodithioate)
Ricardo R. Contreras; Bernardo Fontal; Isolda Romero; Reinaldo Atencio; Alexander Briceño; Acta Crystallographica Section E 62 (2006) o205–o208; doi:10.1107/S1600536805040353

data_2207926
_publ_section_title
;
 Intramolecular hydrogen bonding in dibenzyl
 2,2'-(propane-1,3-diyldiimino)bis(cyclopent-1-ene-1-carbodithioate)
;
_journal_coeditor_code           WN6402
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o205
_journal_page_last               o208
_journal_paper_doi               10.1107/S1600536805040353
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C29 H34 N2 S4'
_chemical_formula_moiety         'C29 H34 N2 S4'
_chemical_formula_sum            'C29 H34 N2 S4'
_chemical_formula_weight         538.82
_chemical_name_systematic
;
dibenzyl
2,2'-(propane-1,3-diyldiimino)bis(cyclopent-1-ene-1-carbodithioate)
;
_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                90.62(3)
_cell_angle_beta                 94.24(3)
_cell_angle_gamma                101.25(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8860(3)
_cell_length_b                   12.427(3)
_cell_length_c                   14.752(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      37.16
_cell_measurement_theta_min      32.36
_cell_volume                     1413.6(5)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1999)
;
_computing_molecular_graphics
;
SHELXLTL-NT and DIAMOND (Brandenburg, 1998)
;
_computing_publication_material  'SHELXLTL-NT and PLATON (Spek, 2003)'
_computing_structure_refinement  SHELXLTL-NT
_computing_structure_solution    'SHELXLTL-NT (Bruker, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-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    0.0384
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5320
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  0.9206
_exptl_absorpt_correction_T_min  0.8607
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+0.4751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                3374
_reflns_number_total             4986
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6402.cif
_cod_data_source_block           I
_cod_database_code               2207926
_cod_database_fobs_code          2207926