Caesium 2-(2-Hydroxy-5,5-dimethyl-1,3-dioxo-2-cyclohexyl)-5,5-dimethyl-1,3-cyclohexanedionato(1‒) Monohydrate
Barnes, J. C.; Acta Crystallographica Section C 52 (1996) 2185–2188; doi:10.1107/S0108270196007342

data_2005386
_publ_section_title
;Caesium
 2-(2-Hydroxy-5,5-dimethyl-1,3-dioxo-2-cyclohexyl)-5,5-dimethyl-1,3-cyclohexanedionato(1--)
 Monohydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2185
_journal_page_last               2188
_journal_paper_doi               10.1107/S0108270196007342
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Cs + , C16 H21 O5 - , H2 O'
_chemical_formula_sum            'C16 H23 Cs O6'
_chemical_formula_weight         443.25
_chemical_name_systematic
;
 2(2-hydroxy-5,5-dimethylcyclohexan-1,3-dione)-5,5-dimethylcyclo-
 hexan-1,3-dionato caesium 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                 93.90(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.890(2)
_cell_length_b                   12.264(2)
_cell_length_c                   9.147(2)
_cell_measurement_reflns_used    'see exptl special details'
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      'see exptl special details'
_cell_measurement_theta_min      'see exptl special details'
_cell_volume                     1778.4(5)
_computing_cell_refinement       MADNES
_computing_data_collection       'MADNES (Enraf-Nonius, 1990)'
_computing_data_reduction        MADNES
_computing_molecular_graphics
'PLATON92 (Spek, 1992a), PLUTON92 (Spek, 1992b)'
_computing_publication_material  SHELXL93
_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  0.0826
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7365
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        'none detected'
_diffrn_standards_number         'See exptl special details'
_exptl_absorpt_coefficient_mu    2.108
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         2.772
_refine_diff_density_min         -1.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_obs   1.101
_refine_ls_hydrogen_treatment    'H atoms riding, except H21, H22 refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         2691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_restrained_S_obs      1.101
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_obs          0.0505
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0924P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1303
_refine_ls_wR_factor_obs         0.1284
_reflns_number_observed          2487
_reflns_number_total             2691
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            li1149.cif
_cod_data_source_block           csdim
_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^)+(0.0924P)^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^)+(0.0924P)^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_cell_volume        1778.5(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005386