Conformational transformation coupled with the order–disorder phase transition in 2-methyl-1,3-cyclohexanedione crystals
Katrusiak, A.; Acta Crystallographica Section B 56 (2000) 872–881; doi:10.1107/S0108768100005905

data_2102142
_publ_section_title
;
 Conformational transformation coupled with the order--disorder phase
 transition in 2-methyl-1,3-cyclohexanedione crystals
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              872
_journal_page_last               881
_journal_paper_doi               10.1107/S0108768100005905
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C7 H10 O2'
_chemical_formula_weight         126.15
_chemical_name_common            2-methyl-1,3-cyclohexanedione
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.498(4)
_cell_length_b                   13.691(4)
_cell_length_c                   7.095(2)
_cell_measurement_temperature    242.0(2)
_cell_volume                     1311.2(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       KUMA-4-CCD
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0662
_diffrn_reflns_av_sigmaI/netI    .0712
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8192
_diffrn_reflns_theta_max         29.80
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    .093
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_refine_diff_density_max         .495
_refine_diff_density_min         -.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.288
_refine_ls_goodness_of_fit_obs   1.480
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.288
_refine_ls_restrained_S_obs      1.480
_refine_ls_R_factor_all          .2924
_refine_ls_R_factor_obs          .1859
_refine_ls_shift/esd_max         .017
_refine_ls_shift/esd_mean        .005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1975P)^2^+1.2779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .5103
_refine_ls_wR_factor_obs         .4327
_reflns_number_observed          889
_reflns_number_total             1778
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            hr0044.cif
_cod_data_source_block           242
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1975P)^2^+1.2779P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1975P)^2^+1.2779P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P ccn'
_cod_database_code               2102142
_cod_database_fobs_code          2102142