(±)-(<i>rel</i>-3<i>R</i>,3'<i>R</i>)-1,1'-Dimethyl-3,3'-bipyrrolidine-2,2'-dithione
Madeley, Lee G.; Lemmerer, Andreas; Michael, Joseph P.; Acta Crystallographica Section E 68 (2012) o3211–; doi:10.1107/S1600536812043498

data_2236139
_publ_section_title
;
 (+-)-(<i>rel</i>-3<i>R</i>,3'<i>R</i>)-1,1'-Dimethyl-3,3'-bipyrrolidine-2,2'-dithione
;
_journal_coeditor_code           BT6851
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3211
_journal_paper_doi               10.1107/S1600536812043498
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'C10 H16 N2 S2'
_chemical_formula_sum            'C10 H16 N2 S2'
_chemical_formula_weight         228.37
_chemical_name_systematic
;
(+-)-(<i>rel</i>-3<i>R</i>,3'<i>R</i>)-1,1'-Dimethyl-3,3'-bipyrrolidine-2,2'-
dithione
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 122.009(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.520(3)
_cell_length_b                   5.7237(7)
_cell_length_c                   11.220(2)
_cell_measurement_reflns_used    419
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3.75
_cell_volume                     1117.4(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg,
1999)
;
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1759
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.44
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.8267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+0.8972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                957
_reflns_number_total             1022
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bt6851.cif
_cod_data_source_block           I
_cod_database_code               2236139
_cod_database_fobs_code          2236139