Potassium Hydrogen <i>cis</i>-4-Cyclohexene-1,2-dicarboxylate Monohydrate
Kim, S. A.; Acta Crystallographica Section C 51 (1995) 1486–1488; doi:10.1107/S0108270195001673

data_2003826
_publ_section_title
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 Potassium Hydrogen <i>cis</i>-4-Cyclohexene-1,2-dicarboxylate
 Monohydrate
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1486
_journal_page_last               1488
_journal_paper_doi               10.1107/S0108270195001673
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
'slow evaporation of aqueous solution at 293K'
_chemical_formula_moiety         'K H [C6 H8(C O O)2], H2 O'
_chemical_formula_structural     'K H [C6 H8(C O O)2], H2 O'
_chemical_formula_sum            'C8 H11 K O5'
_chemical_formula_weight         226.27
_chemical_name_systematic
;
Potassium_hydrogen_cis-4-cyclohexene-1,2-dicarboxylate_monohydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL93
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.9463(15)
_cell_length_b                   9.549(5)
_cell_length_c                   26.364(6)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      6
_cell_volume                     2000.5(12)
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'STOE-Siemens AED2'
_diffrn_measurement_method       \w/2\q
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            3452
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '120 min'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       Block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.337
_refine_ls_extinction_coef       0.039(3)
_refine_ls_extinction_method
'Fc^*^ = kFc[1 + 0.001\cFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_goodness_of_fit_all   1.026
_refine_ls_goodness_of_fit_obs   1.081
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1761
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_obs          0.0434
_refine_ls_shift/esd_max         -0.578
_refine_ls_shift/esd_mean        0.055
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0832P)^2^] where P = (Fo^2^ + 2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1286
_refine_ls_wR_factor_obs         0.1121
_reflns_number_observed          1269
_reflns_number_total             1762
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1143.cif
_cod_data_source_block           khhexa
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^) +
(0.0832P)^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^) + (0.0832P)^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               2003826