Ethynylenebis(2-methoxybenzene)
Davis, D. S.; Fronczek, F. R.; Gandour, R. D.; Acta Crystallographica Section C 49 (1993) 1833–1834; doi:10.1107/S0108270193002732

data_2001335
_publ_section_title
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 Ethynylenebis(2-methoxybenzene)
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1833
_journal_page_last               1834
_journal_paper_doi               10.1107/S0108270193002732
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C16 H14 O2'
_chemical_formula_weight         238.3
_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            4
_cell_length_a                   12.4588(11)
_cell_length_b                   7.8993(5)
_cell_length_c                   13.222(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     1301.3(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1336
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  167
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.60
_exptl_absorpt_correction_T_max  0.9918
_exptl_absorpt_correction_T_min  0.9294
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       Fragment
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.11
_refine_ls_extinction_coef       'g = 4.0(4) x 10^-6^ '
_refine_ls_extinction_method     '(I + gI~c~)^-1^ applied to F~c~'
_refine_ls_goodness_of_fit_obs   4.054
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1154
_refine_ls_R_factor_obs          0.039
_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         0.063
_reflns_number_observed          1154
_reflns_number_total             1336
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            br1031.cif
_cod_data_source_block           br1031_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^(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        1301.2(4)
_cod_database_code               2001335