Hydrogen Bonding in 4,4-Dimethylcyclohexane-1,3-dione and 2,5,5-Trimethylcyclohexane-1,3-dione Monohydrate
Barnes, J. C.; Acta Crystallographica Section C 52 (1996) 3159–3162; doi:10.1107/S0108270196008980

data_2005791
_publ_section_title
;
 Hydrogen Bonding in 4,4-Dimethylcyclohexane-1,3-dione and
 2,5,5-Trimethylcyclohexane-1,3-dione Monohydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3159
_journal_page_last               3162
_journal_paper_doi               10.1107/S0108270196008980
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C8 H12 O2'
_chemical_formula_sum            'C8 H12 O2'
_chemical_formula_weight         140.18
_chemical_name_systematic        4,4-dimethylcycohexan-1.3-dione
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6990(15)
_cell_length_b                   9.3743(3)
_cell_length_c                   12.892(4)
_cell_measurement_reflns_used    'see exptl special details'
_cell_measurement_temperature    293(2)
_cell_volume                     809.6(3)
_computing_cell_refinement       MADNESS
_computing_data_collection       'MADNESS (Messerschmidt & Pflugrath, 19??)'
_computing_data_reduction        MADNESS
_computing_molecular_graphics
'PLATON92 (Spek, 1992a), PLUTON92 (Spek, 1992b)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 FAST system'
_diffrn_measurement_method       'Area-detector scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3296
_diffrn_reflns_theta_max         24.88
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        'none detected'
_diffrn_standards_number         'See explt special details'
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.117
_refine_diff_density_min         -0.118
_refine_ls_abs_structure_details
;
 Flack (1983) parameter indeterminate
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.564
_refine_ls_goodness_of_fit_obs   0.637
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1247
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.580
_refine_ls_restrained_S_obs      0.640
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_obs          0.0387
_refine_ls_shift/esd_max         0.089
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0986
_refine_ls_wR_factor_obs         0.0873
_reflns_number_observed          842
_reflns_number_total             1248
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            li1150.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] 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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2005791