Co-crystallisation through halogen bonding with racemic or enantiopure sulfinamides
Eccles, Kevin S.; Morrison, Robin E.; Daly, Carla A.; O'Mahony, Graham E.; Maguire, Anita R.; Lawrence, Simon E.; CrystEngComm 15 (2013) 7571–; doi:10.1039/c3ce40932e

data_7210913
_publ_section_title
;
 Co-crystallisation through halogen bonding with racemic or enantiopure
 sulfinamides
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7571
_journal_paper_doi               10.1039/c3ce40932e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C6 F4 I2, 4(C7 H9 N O S)'
_chemical_formula_sum            'C34 H36 F4 I2 N4 O4 S4'
_chemical_formula_weight         1022.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                84.040(4)
_cell_angle_beta                 88.391(4)
_cell_angle_gamma                78.975(4)
_cell_formula_units_Z            1
_cell_length_a                   5.1527(6)
_cell_length_b                   12.1505(16)
_cell_length_c                   16.292(2)
_cell_measurement_reflns_used    2754
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      22.4864
_cell_measurement_theta_min      2.2268
_cell_volume                     995.7(2)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2009, 3, 0, 0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Mercury 3.0 (Macrae et al, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300.(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10222
_diffrn_reflns_theta_full        25.73
_diffrn_reflns_theta_max         25.73
_diffrn_reflns_theta_min         2.51
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              Bruker
_exptl_absorpt_coefficient_mu    1.850
_exptl_absorpt_correction_T_max  0.8971
_exptl_absorpt_correction_T_min  0.6255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3734
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0366P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                2836
_reflns_number_total             3734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40932e.txt
_cod_data_source_block           Compound_1(+/-)2
_cod_database_code               7210913