Methylcyclopentane
Bream, Richard; Watkin, David; Cowley, Andrew; Acta Crystallographica Section E 62 (2006) o1211–o1212; doi:10.1107/S1600536806006003

data_2208541
_publ_section_title
;
 Methylcyclopentane
;
_journal_coeditor_code           CF2008
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1211
_journal_page_last               o1212
_journal_paper_doi               10.1107/S1600536806006003
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C6 H12'
_chemical_formula_moiety         'C6 H12'
_chemical_formula_sum            'C6 H12'
_chemical_formula_weight         84.16
_chemical_melting_point          130.8
_chemical_name_systematic        methylcyclopentane
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 98.0288(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3934(2)
_cell_length_b                   11.1439(5)
_cell_length_c                   9.7047(5)
_cell_measurement_reflns_used    1447
_cell_measurement_temperature    110
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     577.57(4)
_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      110
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.979
_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  0.063
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7788
_diffrn_reflns_theta_full        27.481
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         5.288
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.053
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.968
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             192
_exptl_crystal_size_max          1.00
_exptl_crystal_size_rad          0.20
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9363
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^) + (0.03P)^2^ + 0.1P] where P = [max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0965
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                1408
_reflns_number_total             1412
_reflns_threshold_expression     I>-3.0\s(I)
_cod_data_source_file            cf2008.cif
_cod_data_source_block           I
_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 1527 2010-12-29 10:47:43Z saulius 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        577.57(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2208541
_cod_database_fobs_code          2208541