({-})-(1<i>R</i>,2<i>S</i>,2'<i>R</i>,5<i>R</i>)-2-(1-Hydroxyprop-2-yl)-5-methylcyclohexanol
Körner, Ferdinand; Schürmann, Markus; Preut, Hans; Kreiser, Wolfgang; Acta Crystallographica Section C 56 (2000) 74–75; doi:10.1107/S0108270199014122

data_2010544
_publ_section_title
({-})-(1<i>R</i>,2<i>S</i>,2'<i>R</i>,5<i>R</i>)-2-(1-Hydroxyprop-2-yl)-5-methylcyclohexanol
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              74
_journal_page_last               75
_journal_paper_doi               10.1107/S0108270199014122
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C10 H20 O2'
_chemical_formula_weight         172.26
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.783(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5710(7)
_cell_length_b                   6.4665(3)
_cell_length_c                   9.8502(8)
_cell_measurement_reflns_used    6694
_cell_measurement_temperature    291.0(10)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      3.73
_cell_volume                     522.69(7)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Software (Nonius, 1997)'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material
'SHELXL97 (Sheldrick, 1997) and PARST95 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291.0(10)
_diffrn_detector_area_resol_mean '19 vertical, 18 horizontal'
_diffrn_measured_fraction_theta_full .975
_diffrn_measured_fraction_theta_max .975
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
'360 frames via \w rotation (\D\w = 1\%) and 2 \\times 60 s per frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0270
_diffrn_reflns_av_sigmaI/netI    .0540
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6694
_diffrn_reflns_theta_full        25.76
_diffrn_reflns_theta_max         25.76
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    .074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             192
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .05
_refine_diff_density_max         .214
_refine_diff_density_min         -.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .721
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1935
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .721
_refine_ls_R_factor_all          .085
_refine_ls_R_factor_gt           .050
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1903P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .187
_reflns_number_gt                1299
_reflns_number_total             1935
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1422.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_hbond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1903P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.1903P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2010544
_cod_database_fobs_code          2010544