2,2'-(Ethane-1,2-diyl)bis[2-(5-bromothiophen-2-yl)-1,3-dioxolane] at 100K refined using a multipolar atom model
Ahmed, Maqsood; Noureen, Sajida; Gros, Philippe C.; Guillot, Benoit; Jelsch, Christian; Acta Crystallographica Section C 67 (2011) o329–o333; doi:10.1107/S0108270111027247

data_2018193
_publ_section_title
;
 2,2'-(Ethane-1,2-diyl)bis[2-(5-bromothiophen-2-yl)-1,3-dioxolane] at
 100K refined using a multipolar atom model
;
_journal_coeditor_code           KU3047
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o329
_journal_page_last               o333
_journal_paper_doi               10.1107/S0108270111027247
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H16 Br2 O4 S2'
_chemical_formula_moiety         'C16 H16 Br2 O4 S2'
_chemical_formula_sum            'C16 H16 Br2 O4 S2'
_chemical_formula_weight         496.228
_chemical_name_systematic
;
2,2'-(ethane-1,2-diyl)bis[2-(5-bromothiophen-2-yl)-1,3-dioxolane]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           MoPro
_cell_angle_alpha                90.
_cell_angle_beta                 112.845(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   19.2550(10)
_cell_length_b                   5.7804(4)
_cell_length_c                   16.9328(6)
_cell_measurement_reflns_used    1726
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      3.7
_cell_volume                     1736.81(17)
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEXII CCD detector'
_diffrn_measurement_method       \w
_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  0.043
_diffrn_reflns_av_sigmaI/netI    0.01610
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1565
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    4.926
_exptl_absorpt_correction_T_max  0.346
_exptl_absorpt_correction_T_min  0.329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.000
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w =1/[\s^2^(Fo^2^)+(0.027P)^2^+3.4P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0527
_reflns_number_gt                1478
_reflns_number_total             1518
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3047.cif
_cod_data_source_block           I
_cod_original_cell_volume        1736.6(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018193
_cod_database_fobs_code          2018193