2,11-Dithia[3.3]metacyclophane-9-carboxylic acid <i>tert</i>-butyl ester
Albert, B.; Jansen, M.; Güther, R.; Vögtle, F.; Acta Crystallographica Section C 49 (1993) 2002–2003; doi:10.1107/S0108270193004561

data_2001249
_publ_section_title
;
 2,11-Dithia[3.3]metacyclophane-9-carboxylic acid <i>tert</i>-butyl
 ester
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2002
_journal_page_last               2003
_journal_paper_doi               10.1107/S0108270193004561
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C21 H24 O2 S2'
_chemical_formula_weight         372.54
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 104.15(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.317(5)
_cell_length_b                   7.6240(10)
_cell_length_c                   19.965(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      15
_cell_volume                     1965.5(11)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5782
_diffrn_reflns_theta_max         22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.266
_refine_diff_density_min         0.259
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2026
_refine_ls_R_factor_obs          0.0558
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0510
_reflns_number_observed          2026
_reflns_number_total             2322
_reflns_observed_criterion       F~\s~>3\s(F~o~)
_cod_data_source_file            sh1046.cif
_cod_data_source_block           sh1046_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1965.4(8)
_cod_database_code               2001249