(–)-(<i>S</i>)-α-Phenylethylammonium (–)-(<i>R</i>)-[2.2]paracyclophane-4-carboxylate
Jones, P. G.; Laue, T.; Hopf, H.; Acta Crystallographica Section C 49 (1993) 1195–1197; doi:10.1107/S0108270192010527

data_2001637
_publ_section_title
;
 (--)-(<i>S</i>)-\a-Phenylethylammonium
 (--)-(<i>R</i>)-[2.2]paracyclophane-4-carboxylate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1195
_journal_page_last               1197
_journal_paper_doi               10.1107/S0108270192010527
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C25 H27 N O2'
_chemical_formula_weight         373.5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_type_scat_source           SHELXTL-Plus
_cell_angle_alpha                90
_cell_angle_beta                 128.48(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.343(9)
_cell_length_b                   6.453(3)
_cell_length_c                   17.683(6)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    178
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     2085.2(17)
_diffrn_measurement_device       'Siemens R3'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3380
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 147
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.07
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       Tablet
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.2
_refine_diff_density_min         -0.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.7
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_number_parameters     255
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.00025F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.044
_reflns_number_observed          2835
_reflns_number_total             3284
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            mu1020.cif
_cod_data_source_block           mu1020_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.00025F^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)+0.00025F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2085.0(10)
_cod_original_formula_sum        'C25 H27 N1 O2'
_cod_database_code               2001637