1-Phenyl-3-(3,4,5-trimethoxyphenyl)-1,3-propanedione
Wallet, J.-C.; Molins, E.; Miravitlles, C.; Acta Crystallographica Section C 51 (1995) 103–104; doi:10.1107/S0108270194007687

data_2010406
_publ_section_title
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 1-Phenyl-3-(3,4,5-trimethoxyphenyl)-1,3-propanedione
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              103
_journal_page_last               104
_journal_paper_doi               10.1107/S0108270194007687
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C18 H18 O5'
_chemical_formula_sum            'C18 H18 O5'
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_space_group_IT_number           14
_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                 101.220(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.4420(10)
_cell_length_b                   22.709(2)
_cell_length_c                   9.7380(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     1614.3(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4134
_diffrn_reflns_theta_max         26.3
_diffrn_standards_decay_%        0.4
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_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.09
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_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.45
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_refine_diff_density_max         0.11
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_refine_ls_goodness_of_fit_obs   2.07
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     281
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_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.74
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~/\s(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          1944
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_reflns_observed_criterion       F>3.0\s(F)
_cod_data_source_file            pa1113.cif
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_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~/\s(F~o~)' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 4F~o~/\s(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010406