Dimethyl cubane-1,4-dicarboxylate
Irngartinger, H.; Strack, S.; Acta Crystallographica Section C 50 (1994) 2017–2019; doi:10.1107/S0108270194004634

data_2010339
_publ_section_title
;
 Dimethyl cubane-1,4-dicarboxylate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2017
_journal_page_last               2019
_journal_paper_doi               10.1107/S0108270194004634
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H12 O4'
_chemical_formula_weight         220
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_type_scat_source           'IntTabIV Table'
_cell_angle_alpha                90.
_cell_angle_beta                 92.120(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   13.580(2)
_cell_length_b                   6.4370(10)
_cell_length_c                   5.8950(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     514.96(14)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            698
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_description       'irregular pyramids'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.36
_refine_ls_goodness_of_fit_obs   2.79
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     60
_refine_ls_number_reflns         528
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s(F~o~)^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          528
_reflns_number_total             671
_reflns_observed_criterion       I>=2.5\s(I)
_cod_data_source_file            se1048.cif
_cod_data_source_block           se1048a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s(F~o~)^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(F~o~)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        515.0(2)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2010339