Structure of <i>cis</i>-4-cyclohexene-1,2-dicarboxylic acid
Küppers, H.; Kim, S. A.; Acta Crystallographica Section C 49 (1993) 1218–1220; doi:10.1107/S0108270193000095

data_2001647
_publ_contact_author
;
Prof. Dr Horst K\"uppers
Mineralogisches Institut der Universit\"at Kiel
Olshausenstr. 40
D - 2300 Kiel FRG
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_publ_section_title
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 Structure of <i>cis</i>-4-cyclohexene-1,2-dicarboxylic acid
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1218
_journal_page_last               1220
_journal_paper_doi               10.1107/S0108270193000095
_journal_volume                  49
_journal_year                    1993
_chemical_formula_structural     'C6 H8 (COOH)2'
_chemical_formula_sum            'C8 H10 O4'
_chemical_formula_weight         170.16
_chemical_name_systematic
;
cis-4-Cyclohexene-1,2-dicarboxylic Acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                64.280(10)
_cell_angle_beta                 74.320(10)
_cell_angle_gamma                74.810(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8970(10)
_cell_length_b                   6.9410(10)
_cell_length_c                   6.3450(10)
_cell_measurement_reflns_used    64
_cell_measurement_temperature    293
_cell_measurement_theta_max      31.16
_cell_measurement_theta_min      3.32
_cell_volume                     410.44(10)
_computing_data_collection       'Philips PW1100'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material
' ORFFE (Busing, Martin & Levy, 1964); PLATON (Spek, 1982)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'MITHRIL (Gilmore, 1983)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Philips PW1100 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Molybdenum K\a'
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_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2389
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_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0
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_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.10
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
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_exptl_crystal_F_000             180
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.17
_refine_diff_density_max         .25
_refine_diff_density_min         -.25
_refine_ls_extinction_coef       'g = 0.58(2)*10^-5^'
_refine_ls_extinction_method     'f = F(1-gF^2^/sin\q) (shelx76)'
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2186
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .066
_refine_ls_shift/esd_max         .054
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .049
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_reflns_observed_criterion       |F|^2^>0
_cod_data_source_file            sh1025.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^' 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^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        410.47(4)
_cod_database_code               2001647