Structure of a cyclotetradecadiene
Erickson, M. S.; Schilling, P. J.; Fronczek, F. R.; Watkins, S. F.; Acta Crystallographica Section C 49 (1993) 165–167; doi:10.1107/S0108270192008813

data_2002101
_publ_section_title
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 Structure of a cyclotetradecadiene
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              165
_journal_page_last               167
_journal_paper_doi               10.1107/S0108270192008813
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C22 H32 O8'
_chemical_formula_weight         424.5
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.669(6)
_cell_length_b                   15.663(6)
_cell_length_c                   12.995(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      23
_cell_measurement_theta_min      11
_cell_volume                     4614(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4982
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        -2.0
_diffrn_standards_interval_time  166.7
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.73
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.25
_refine_ls_extinction_coef       'g = 2.6(2)x10^-7^'
_refine_ls_extinction_method     '(1+gI~c~)^-1^ applied to F~c~'
_refine_ls_goodness_of_fit_obs   2.225
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3017
_refine_ls_R_factor_obs          0.080
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^[\s^2^(I)+(0.02F~o~^2^)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.073
_reflns_number_observed          3017
_reflns_number_total             4469
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            st1014.cif
_cod_data_source_block           st1014_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w = 4F~o~^2^[\s^2^(I)+(0.02F~o~^2^)^2^]^-1^' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 4F~o~^2^[\s^2^(I)+(0.02F~o~^2^)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        4614(4)
_cod_database_code               2002101