Treatment of `twinning' in isopropylcyclohexane
David R. Allan; Pamela A. McGregor; Lorna J. McLachlan; Simon Parsons; Colin R. Pulham; Acta Crystallographica Section E 58 (2002) o652–o655; doi:10.1107/S1600536802007274

data_2201019
_publ_section_title
;
 Treatment of `twinning' in isopropylcyclohexane
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o652
_journal_page_last               o655
_journal_paper_doi               10.1107/S1600536802007274
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C9 H18'
_chemical_formula_moiety         'C9 H18'
_chemical_formula_sum            'C9 H18'
_chemical_formula_weight         126.24
_chemical_melting_point          183
_chemical_name_systematic
;
Isopropyl cyclohexane
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 101.790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.689(8)
_cell_length_b                   5.298(3)
_cell_length_c                   10.641(6)
_cell_measurement_reflns_used    1016
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     865.8(8)
_computing_cell_refinement
;
SAINT
;
_computing_data_collection
;
SMART (Siemens, 1993)
;
_computing_data_reduction
;
SAINT (Siemens, 1995)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al., 1996)
;
_computing_publication_material
;
CRYSTALS
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al., 2002)
;
_computing_structure_solution
;
SIR92 (Altomare et al., 1994)
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type
;
Bruker SMART APEX diffractometer equipped with an Oxford Cryosystems low-
temperature device and an OHCD laser-assisted crystallisation device
(Scientific Consulting, Essen, Germany).
;
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5107
_diffrn_reflns_theta_full        24.7
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.053
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.968
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             288.086
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.16
_refine_ls_extinction_method
;
The extinction parameter refined to less than 3\s and
it was thereafter fixed at 0.
;
_refine_ls_goodness_of_fit_ref   1.0405
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1950
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.002543
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Tukey and Prince (Carruthers et al., 1979)
W = [weight] * [1-(\DF/6*\s(F))^2]^2
using a four-term Chebychev polynomial with parameters
69.3 109. 54.8 14.3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.2366
_reflns_number_gt                1069
_reflns_number_total             1950
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6117.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        865.9(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2201019