(+)-(1<i>R</i>,2<i>S</i>,3<i>S</i>,4<i>S</i>)-2-Chloro-3-(phenylselanyl)cyclohexane-1,4-diol
Robinson, Tony V.; Taylor, Dennis K.; Tiekink, Edward R. T.; Acta Crystallographica Section E 63 (2007) o3350–o3350; doi:10.1107/S1600536807030851

data_2214244
_publ_section_title
(+)-(1<i>R</i>,2<i>S</i>,3<i>S</i>,4<i>S</i>)-2-Chloro-3-(phenylselanyl)cyclohexane-1,4-diol
_journal_coeditor_code           HG2241
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3350
_journal_page_last               o3350
_journal_paper_doi               10.1107/S1600536807030851
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H15 Cl O2 Se'
_chemical_formula_moiety         'C12 H15 Cl O2 Se'
_chemical_formula_sum            'C12 H15 Cl O2 Se'
_chemical_formula_weight         305.65
_chemical_name_systematic
;
(+)-(1R,2S,3S,4S)-2-Chloro-3-(phenylselanyl)cyclohexane-1,4-diol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 95.4430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5529(10)
_cell_length_b                   7.0627(5)
_cell_length_c                   12.9203(9)
_cell_measurement_reflns_used    2654
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      2.3
_cell_volume                     1231.16(15)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8348
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.249
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_gt           0.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+0.3384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.075
_refine_ls_wR_factor_ref         0.077
_reflns_number_gt                2524
_reflns_number_total             2832
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2241.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214244
_cod_database_fobs_code          2214244