<i>trans</i>-1,2-Dimethylcyclohexane
Bream, Richard; Watkin, David; Cowley, Andrew; Acta Crystallographica Section E 62 (2006) o785–o787; doi:10.1107/S1600536806002741

data_2208065
_publ_section_title
;
 <i>trans</i>-1,2-Dimethylcyclohexane
;
_journal_coeditor_code           FL6215
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o785
_journal_page_last               o787
_journal_paper_doi               10.1107/S1600536806002741
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C8 H16'
_chemical_formula_moiety         'C8 H16'
_chemical_formula_sum            'C8 H16'
_chemical_formula_weight         112.22
_chemical_melting_point          184.994
_chemical_name_systematic        trans-1,2-dimethyl-cyclohexane
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_primary     direct
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_cell_angle_alpha                90
_cell_angle_beta                 92.378(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3403(4)
_cell_length_b                   19.4410(15)
_cell_length_c                   7.4446(7)
_cell_measurement_reflns_used    1440
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     772.24(11)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       6
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_diffrn_reflns_limit_k_min       -25
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_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_theta_full        25.194
_diffrn_reflns_theta_max         27.385
_diffrn_reflns_theta_min         5.233
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_exptl_absorpt_coefficient_mu    0.053
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.965
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             256
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_refine_diff_density_max         0.23
_refine_diff_density_min         -0.20
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_refine_ls_shift/su_max          0.003695
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^) + (0.05P)^2^ + 0.29P] where P = [max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1487
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1487
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_reflns_threshold_expression     I>-3\s(I)
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