2,5-Dibromoindan-1-ol
Çelik, Ísmail; Akkurt, Mehmet; Yilmaz, Makbule; Tutar, Ahmet; Erenler, Ramazan; García-Granda, Santiago; Acta Crystallographica Section E 68 (2012) o2795–o2796; doi:10.1107/S1600536812035829

data_2236535
_publ_section_title
;
 2,5-Dibromoindan-1-ol
;
_journal_coeditor_code           PK2441
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2795
_journal_page_last               o2796
_journal_paper_doi               10.1107/S1600536812035829
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C9 H8 Br2 O'
_chemical_formula_moiety         'C9 H8 Br2 O'
_chemical_formula_sum            'C9 H8 Br2 O'
_chemical_formula_weight         291.95
_chemical_name_systematic
;
2,5-Dibromoindan-1-ol
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 94.165(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5137(10)
_cell_length_b                   4.8991(7)
_cell_length_c                   20.249(3)
_cell_measurement_reflns_used    378
_cell_measurement_temperature    299(3)
_cell_measurement_theta_max      70.4294
_cell_measurement_theta_min      4.3749
_cell_volume                     941.3(2)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1999)'
_computing_publication_material
'WinGX (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      299(3)
_diffrn_detector_area_resol_mean 10.2673
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Agilent Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1625
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1777
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        70.56
_diffrn_reflns_theta_max         70.56
_diffrn_reflns_theta_min         4.38
_exptl_absorpt_coefficient_mu    10.504
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(XABS2; Parkin <i>et al.</i>, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.777
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1786
_refine_ls_R_factor_gt           0.0816
_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^)+(0.0341P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.2278
_reflns_number_gt                733
_reflns_number_total             1777
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2441.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236535
_cod_database_fobs_code          2236535