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_2005792
_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         'C9 H14 O2 , H2 O'
_chemical_formula_structural     'C9 H14 O2. H2 O'
_chemical_formula_sum            'C9 H16 O3'
_chemical_formula_weight         172.22
_chemical_name_systematic
;
 2,5,5-trimethylcyclohexan-1,3-dione monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.80(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.863(10)
_cell_length_b                   13.558(10)
_cell_length_c                   11.225(8)
_cell_measurement_reflns_used    13
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      3
_cell_volume                     884.0(18)
_computing_cell_refinement       'local program'
_computing_data_collection       'Stoe Stadi-2 system'
_computing_data_reduction        'SHELX76, (Sheldrick, 1976)'
_computing_molecular_graphics
'PLATON92 (Spek, 1992a), PLUTON92 (Spek, 1992b)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe Stadi-2 diffractometer'
_diffrn_measurement_method       '\w 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  0.020
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1194
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.158
_refine_ls_extinction_coef       0.025(10)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.266
_refine_ls_goodness_of_fit_obs   1.392
_refine_ls_hydrogen_treatment    'All H-atom parameters refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.315
_refine_ls_restrained_S_obs      1.392
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_obs          0.0652
_refine_ls_shift/esd_max         -0.042
_refine_ls_shift/esd_mean        0.004
_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         0.1823
_refine_ls_wR_factor_obs         0.1644
_reflns_number_observed          668
_reflns_number_total             864
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            li1150.cif
_cod_data_source_block           III
_cod_depositor_comments
;
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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005792