2-[(2-Chlorophenyl)(hydroxy)methyl]phenol
Prakasha, G.; Jasinski, Jerry P.; Brown, Jared S.; Yathirajan, H. S.; Ravishankara, D. K.; Acta Crystallographica Section E 69 (2013) o1240–; doi:10.1107/S1600536813018667

data_2238428
_publ_section_title
;
 2-[(2-Chlorophenyl)(hydroxy)methyl]phenol
;
_journal_coeditor_code           SJ5343
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1240
_journal_paper_doi               10.1107/S1600536813018667
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C13 H11 Cl O2'
_chemical_formula_moiety         'C13 H11 Cl O2'
_chemical_formula_sum            'C13 H11 Cl O2'
_chemical_formula_weight         234.67
_chemical_name_systematic
;
2-[(2-Chlorophenyl)(hydroxy)methyl]phenol
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   23.4627(8)
_cell_length_b                   23.4627(8)
_cell_length_c                   11.3722(4)
_cell_measurement_reflns_used    3836
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.3335
_cell_measurement_theta_min      3.7647
_cell_volume                     5421.6(3)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009) and
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11532
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.483
_diffrn_reflns_theta_min         3.768
_exptl_absorpt_coefficient_mu    2.664
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.621
_refine_ls_extinction_coef       0.00038(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2012 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1357P)^2^+8.7990P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2129
_reflns_number_gt                2055
_reflns_number_total             2364
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5343.cif
_cod_data_source_block           I
_cod_original_cell_volume        5421.6(4)
_cod_database_code               2238428
_cod_database_fobs_code          2238428
_shelxl_version_number           .000002012