OH–π and halogen–π interactions as driving forces in the crystal organisations of tri-bromo and tri-iodo trityl alcohols
Schollmeyer, Dieter; Shishkin, Oleg V.; Rühl, Thomas; Vysotsky, Myroslav O.; CrystEngComm 10 (2008) 715–; doi:10.1039/b716442d

data_7201810
_publ_section_title
;
 OH--\p and halogen--\p interactions as driving forces in the crystal
 organisations of tri-bromo and tri-iodo trityl alcohols
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              715
_journal_paper_doi               10.1039/b716442d
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C19 H13 I3 O, 0.5(C6 H6)'
_chemical_formula_sum            'C22 H16 I3 O'
_chemical_formula_weight         677.05
_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                105.7630(10)
_cell_angle_beta                 100.9760(10)
_cell_angle_gamma                96.7710(10)
_cell_formula_units_Z            2
_cell_length_a                   6.4517(2)
_cell_length_b                   12.7694(3)
_cell_length_c                   13.9219(3)
_cell_measurement_reflns_used    7405
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2.6
_cell_volume                     1066.01(5)
_computing_cell_refinement       'APEX2 V2.0 (Bruker, 2006)'
_computing_data_collection       'APEX2 V2.0 (Bruker, 2006)'
_computing_data_reduction        'APEX2 V2.0 (Bruker, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       'CCD scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13295
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.56
_diffrn_source                   'sealed Tube'
_exptl_absorpt_coefficient_mu    4.406
_exptl_absorpt_correction_T_max  0.5213
_exptl_absorpt_correction_T_min  0.2925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Blessing
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.883
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0360P)^2^+1.1365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0691
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                4399
_reflns_number_total             5101
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716442d.txt
_cod_data_source_block           2D
_cod_database_code               7201810