Hydrogen Bonding and Ring Asymmetry in a Substituted Cyclopropane: (+)-<i>trans</i>-(1<i>S</i>,2<i>S</i>)-2-Phenylcyclopropanecarboxylic Acid at 208K
Gerkin, Roger E.; Acta Crystallographica Section C 53 (1997) 1280–1282; doi:10.1107/S0108270197005660

data_2006484
_publ_section_title
;
 Hydrogen Bonding and Ring Asymmetry in a Substituted Cyclopropane:
 (+)-<i>trans</i>-(1<i>S</i>,2<i>S</i>)-2-Phenylcyclopropanecarboxylic
 Acid at 208K
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1280
_journal_page_last               1282
_journal_paper_doi               10.1107/S0108270197005660
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C10 H10 O2 '
_chemical_formula_sum            'C10 H10 O2'
_chemical_formula_weight         162.19
_chemical_name_common            '(+)-trans-2-phenylcyclopropanecarboxylic acid'
_chemical_name_systematic
' (+)-trans-(1S,2S)-2-phenylcyclopropanecarboxylic acid'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.576(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.038(2)
_cell_length_b                   5.5060(10)
_cell_length_c                   13.0870(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    208
_cell_measurement_theta_max      17.2
_cell_measurement_theta_min      15.0
_cell_volume                     864.7(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      208
_diffrn_measurement_device_type  AFC5S
_diffrn_measurement_method       '\w/2\q scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2892
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        '+- 2.1 (average maximum relative intensity)'
_diffrn_standards_interval_count 150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.60
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         2773
_refine_ls_R_factor_gt           0.058
_refine_ls_shift/su_max          '< 0.01'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s~F2~^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.068
_reflns_number_gt                2773
_reflns_number_total             2777
_reflns_threshold_expression     'I > 0.0\s(I)'
_cod_data_source_file            fg1312.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
24 times.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s~F2~^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~F2~^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        864.6(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2006484