Gauche/trans equilibria of 2,2'-bi-1,3-dioxolanyl, 2,2'-dimethyl-2,2'-bi-1,3-dioxolanyl, 2,2'-bi-1,3-dithiolanyl and 2,2'-dimethyl-2,2'-bi-1,3-dithiolanyl in different media–theory and experiment
Chen, Wang; Lam, Yu-Lin; Wong, Ming Wah; Huang, Hsing Hua; Liang, Eping; New Journal of Chemistry 26 (2002) 1686–1692; doi:10.1039/b205139g

data_7050960
_publ_section_title
;
 Gauche/trans equilibria of 2,2'-bi-1,3-dioxolanyl,
 2,2'-dimethyl-2,2'-bi-1,3-dioxolanyl, 2,2'-bi-1,3-dithiolanyl
 and 2,2'-dimethyl-2,2'-bi-1,3-dithiolanyl in different
 media--theory and experiment
;
_journal_coden_ASTM              NJCHE5
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1686
_journal_page_last               1692
_journal_paper_doi               10.1039/b205139g
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C8 H14 S4'
_chemical_formula_weight         238.43
_chemical_melting_point          358.15
_chemical_name_systematic
; 
2,2'-Dimethyl-2,2'-bi-1,3-dithiolanyl 
;
_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                101.20(2)
_cell_angle_beta                 95.68(2)
_cell_angle_gamma                106.40(2)
_cell_formula_units_Z            2
_cell_length_a                   6.486(6)
_cell_length_b                   7.358(7)
_cell_length_c                   12.386(12)
_cell_measurement_reflns_used    4130
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.4
_cell_measurement_theta_min      2.97
_cell_volume                     548.8(9)
_computing_cell_refinement       'Bruker AXS, SAINT'
_computing_data_collection       'Bruker AXS, SMART'
_computing_data_reduction        'Bruker AXS, SAINT'
_computing_molecular_graphics    'Bruker AXS, SHELXTL'
_computing_publication_material  'Bruker AXS, SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6540
_diffrn_reflns_theta_full        30.44
_diffrn_reflns_theta_max         30.44
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  0.734837
_exptl_absorpt_correction_T_min  0.481921
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'rectangular shape, cut'
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.52
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.000(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         3032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          8.638
_refine_ls_shift/su_mean         0.053
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                2129
_reflns_number_total             3032
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205139g.txt
_cod_data_source_block           2,2'-Dimethyl-2,2'-bi-1,3-dithiolanyl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '85 C' was changed to '358.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050960