(2,4-Dichlorophenyl)methanol
Bambagiotti-Alberti, Massimo; Bruni, Bruno; Di Vaira, Massimo; Giannellini, Valerio; Acta Crystallographica Section E 63 (2007) o275–o276; doi:10.1107/S1600536806053086

data_2211838
_publ_section_title
;
 (2,4-Dichlorophenyl)methanol
;
_journal_coeditor_code           HB2233
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o275
_journal_page_last               o276
_journal_paper_doi               10.1107/S1600536806053086
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C7 H6 Cl2 O'
_chemical_formula_moiety         'C7 H6 Cl2 O'
_chemical_formula_sum            'C7 H6 Cl2 O'
_chemical_formula_weight         177.02
_chemical_name_common            '2,4-Dichlorobenzyl alcohol'
_chemical_name_systematic
;
(2,4-Dichlorophenyl)methanol
;
_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                90.00
_cell_angle_beta                 96.852(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   4.7361(4)
_cell_length_b                   12.8179(13)
_cell_length_c                   24.853(2)
_cell_measurement_reflns_used    2776
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      44.5
_cell_measurement_theta_min      8.8
_cell_volume                     1498.0(2)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Excalibur PX Ultra CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Oxford Diffraction, Enhance ULTRA assembly'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15434
_diffrn_reflns_theta_full        64.89
_diffrn_reflns_theta_max         64.89
_diffrn_reflns_theta_min         3.89
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.166
_exptl_absorpt_correction_T_max  1.194
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSPACK; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'elongated prism'
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2543
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0270
_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^)+(0.0549P)^2^+] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                1967
_reflns_number_total             2543
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2233.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211838
_cod_database_fobs_code          2211838