Difference-density distribution of a prismane derivative
Irngartinger, H.; Oeser, T.; Acta Crystallographica Section B 50 (1994) 459–464; doi:10.1107/S0108768194000169

data_2101187
_publ_section_title
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 Difference-density distribution of a prismane derivative
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              459
_journal_page_last               464
_journal_paper_doi               10.1107/S0108768194000169
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C20 H26 O4'
_chemical_formula_weight         330.4
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source           'IntTabIV, Table 2.2B'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1290(10)
_cell_length_b                   14.8530(10)
_cell_length_c                   7.7680(10)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    95
_cell_measurement_theta_max      24
_cell_measurement_theta_min      11
_cell_volume                     1745.6(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10896
_diffrn_reflns_theta_max         55
_diffrn_standards_decay_%        11.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.0805
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   'analytical integration'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_description       cubical
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.68
_refine_ls_goodness_of_fit_obs   '1.702 (LO), 0.915 (HO)'
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     '168 (LO), 112 (HO)'
_refine_ls_number_reflns         '1764 (LO), 2967 (HO)'
_refine_ls_R_factor_obs          '0.037 (LO), 0.041 (HO)'
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s(F~o~)^2^ = 4F~o~^2^/\s(F~o~^2^)^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         '0.046 (LO), 0.042 (HO)'
_reflns_number_observed          4736
_reflns_number_total             5174
_reflns_observed_criterion       F>3.0\s(F)
_cod_data_source_file            se0138.cif
_cod_data_source_block           se0138a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s(F~o~)^2^ =
4F~o~^2^/\s(F~o~^2^)^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^ = 4F~o~^2^/\s(F~o~^2^)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1745.7(5)
_cod_database_code               2101187