(±)-<i>trans</i>-2-Benzoylcyclohexanecarboxylic Acid. Structure and Hydrogen-Bonding Pattern of a γ-Keto Acid
Lalancette, R. A.; Coté, M. L.; Thompson, H. W.; Acta Crystallographica Section C 52 (1996) 244–246; doi:10.1107/S0108270195010407

data_2004432
_publ_section_title
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 (+-)-<i>trans</i>-2-Benzoylcyclohexanecarboxylic Acid. Structure and
 Hydrogen-Bonding Pattern of a \g-Keto Acid
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              244
_journal_page_last               246
_journal_paper_doi               10.1107/S0108270195010407
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C14 H16 O3'
_chemical_formula_sum            'C14 H16 O3'
_chemical_formula_weight         232.3
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 99.053(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.774(1)
_cell_length_b                   40.748(6)
_cell_length_c                   10.648(1)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    297
_cell_measurement_theta_max      14.77
_cell_measurement_theta_min      7.95
_cell_volume                     2474.0(6)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3596
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        2.97
_diffrn_standards_interval_count 47
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.97391
_exptl_absorpt_correction_T_min  0.94762
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       'flattened hexagonal prism'
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.14
_refine_ls_extinction_coef       '\c = 0.0012'
_refine_ls_extinction_method     'F* = F/(1 + 0.002F^2^\c/sin2\q)^1/4^'
_refine_ls_goodness_of_fit_obs   1.56
_refine_ls_number_parameters     311
_refine_ls_number_reflns         2289
_refine_ls_R_factor_obs          0.0531
_refine_ls_shift/esd_max         0.138
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0007F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0630
_reflns_number_observed          2289
_reflns_number_total             3227
_reflns_observed_criterion       >4\s(F)
_cod_data_source_file            pt1013.cif
_cod_data_source_block           pt1013a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0007F^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^(F) +
0.0007F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2474.2(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004432