Cyclohexanone at 150K
Howard A. Shallard-Brown; David J. Watkin; Andrew R. Cowley; Acta Crystallographica Section E 61 (2005) o2424–o2425; doi:10.1107/S1600536805015977

data_2206542
_publ_section_title
;
 Cyclohexanone at 150K
;
_journal_coeditor_code           SJ6089
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2424
_journal_page_last               o2425
_journal_paper_doi               10.1107/S1600536805015977
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C6 H10 O1'
_chemical_formula_moiety         'C6 H10 O1'
_chemical_formula_sum            'C6 H10 O'
_chemical_formula_weight         98.14
_chemical_name_systematic        cyclohexanone
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.51
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3736(2)
_cell_length_b                   7.0394(3)
_cell_length_c                   15.1910(7)
_cell_measurement_reflns_used    784
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     574.63(4)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'COLLECT (Nonius, 1997)'
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.085
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1298
_diffrn_reflns_theta_full        26.549
_diffrn_reflns_theta_max         27.370
_diffrn_reflns_theta_min         5.477
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         774
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.009374
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F)+0.08 + 0.07P], where P = (max(F~o~^2^, 0)+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1189
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                693
_reflns_number_total             775
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            sj6089.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C6 H10 O1'
_cod_database_code               2206542
_cod_database_fobs_code          2206542