(±)-2,3-Dihydro-3-oxo-1<i>H</i>-indenecarboxylic Acid: Hydrogen-Bonding Patterns in a γ-Keto Acid and its Monohydrate
Lalancette, Roger A.; Brunskill, Andrew P. J.; Thompson, Hugh W.; Acta Crystallographica Section C 53 (1997) 1838–1842; doi:10.1107/S0108270197009608

data_2006811
_publ_section_title
;
 (+-)-2,3-Dihydro-3-oxo-1<i>H</i>-indenecarboxylic Acid:
 Hydrogen-Bonding Patterns in a \g-Keto Acid and its Monohydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1838
_journal_page_last               1842
_journal_paper_doi               10.1107/S0108270197009608
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     'C10 H10 O4'
_chemical_formula_moiety         'C10 H8 O3 , H2 O1'
_chemical_formula_structural     'C10 H8 O3 , H2 O1'
_chemical_formula_sum            'C10 H10 O4'
_chemical_formula_weight         194.18
_chemical_melting_point          340
_chemical_name_common
;
(+\-)-3-Oxoindanecarboxylic Acid Monohydrate
;
_chemical_name_systematic
;
(+\-)-2,3-Dihydro-3-oxo-1H-indenecaboxylic Acid Monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                107.290(10)
_cell_angle_beta                 105.320(10)
_cell_angle_gamma                93.120(10)
_cell_formula_units_Z            2
_cell_length_a                   5.9840(10)
_cell_length_b                   7.7630(10)
_cell_length_c                   11.0860(10)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.41
_cell_measurement_theta_min      5.56
_cell_volume                     469.27(12)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.071
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2717
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        1.84
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   'Face-indexed numerical'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      1.370(10)
_exptl_crystal_density_method    'flotation in cyclohexane/CCl~4~'
_exptl_crystal_description       plate
_exptl_crystal_F_000             204
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.150
_refine_ls_extinction_coef       0.084(14)
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_all   1.03
_refine_ls_goodness_of_fit_obs   1.148
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_restrained_S_obs      1.148
_refine_ls_R_factor_all          0.121
_refine_ls_R_factor_obs          .056
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0511P)^2^+0.0808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.150
_refine_ls_wR_factor_obs         .117
_reflns_number_observed          1132
_reflns_number_total             2113
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1331.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '340K' was changed to '340' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '340K' was changed to '340' - the
value should be numeric and without a unit
designator.

'_symmetry_cell_setting' value 'Triclinic' changed to
'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (3
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0511P)^2^+0.0808P] 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^)+(0.0511P)^2^+0.0808P] 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_original_cell_volume        469.27(11)
_cod_database_code               2006811