Crystal structure of 2-chloro-2-(chloromethyl)-5-(1-hydroxy-isopropyl)- cyclohexane-1-ol, C~10~H~18~Cl~2~O~2~
Zukerman-Schpector, J.; Coelho, D. C. S.; Tanaka, C. M. A.; Marsaioli, A. J.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 537–538; doi:

data_8102077
_publ_section_title
;
Crystal structure of 2-chloro-2-(chloromethyl)-5-(1-hydroxy-isopropyl)-
cyclohexane-1-ol, C~10~H~18~Cl~2~O~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              537
_journal_page_last               538
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C10 H18 Cl2 O2'
_chemical_formula_sum            'C10 H18 Cl2 O2'
_chemical_formula_weight         241.14
_chemical_name_systematic
;
2-chloro-2-(choromethyl)-5-(1-hidroxy-isopropyl)-ciclohexane-1-ol
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.275(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9492(9)
_cell_length_b                   7.8317(9)
_cell_length_c                   9.632(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.42
_cell_measurement_theta_min      9.86
_cell_volume                     593.40(11)
_computing_cell_refinement       'Enraf Nonius CAD-4, 1998'
_computing_data_collection       'Enraf Nonius CAD-4, 1998'
_computing_data_reduction        'XCAD4 - CAD4'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'PARST, PLATON, WinGX'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       theta\2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1209
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_time  30
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  0.9497
_exptl_absorpt_correction_T_min  0.9029
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.25(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1125
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0628P)^2^+0.2392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                851
_reflns_number_total             1125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1918.cff
_cod_data_source_block           jzs-1006
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        593.4(1)
_cod_original_sg_symbol_H-M      P12(1)1
_cod_database_code               8102077