Structure of 4,4'-[2,6-naphthylenebis(oxycarbonyl)]dibutyric acid
Centore, R.; Ciajolo, M. R.; Tuzi, A.; Acta Crystallographica Section C 48 (1992) 2255–2257; doi:10.1107/S0108270192007716

data_2000405
_publ_section_title
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 Structure of 4,4'-[2,6-naphthylenebis(oxycarbonyl)]dibutyric acid
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2255
_journal_page_last               2257
_journal_paper_doi               10.1107/S0108270192007716
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C20 H20 O8'
_chemical_formula_weight         388.38
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 104.830(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   7.0020(10)
_cell_length_b                   9.253(2)
_cell_length_c                   14.869(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      28
_cell_measurement_theta_min      15
_cell_volume                     931.3(3)
_diffrn_measurement_device       Enraf-Nonius
_diffrn_measurement_method       \w/\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  'R~int~ ?'
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2042
_diffrn_reflns_theta_max         69.93
_diffrn_standards_decay_%        <=0.5
_diffrn_standards_interval_time  'monitored every ? reflections/minutes'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.8678
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.26
_refine_ls_goodness_of_fit_obs   2.904
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     167
_refine_ls_number_reflns         1423
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4F~o~^2^/[\s^2^(F~o~^2^)+(0.02F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.065
_reflns_number_observed          1423
_reflns_number_total             1760
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            na1008.cif
_cod_data_source_block           na1008_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
4F~o~^2^/[\s^2^(F~o~^2^)+(0.02F~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 = 4F~o~^2^/[\s^2^(F~o~^2^)+(0.02F~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        931(2)
_cod_database_code               2000405