3-(4-<i>tert</i>-Butylphenyl)-3-hydroxy-1-(4-methoxyphenyl)-2-propen-1-one: an SHG active β-diketone
Kagawa, H.; Sagawa, M.; Kakuta, A.; Acta Crystallographica Section C 49 (1993) 2181–2183; doi:10.1107/S0108270193005906

data_2001190
_publ_section_title
;
 3-(4-<i>tert</i>-Butylphenyl)-3-hydroxy-1-(4-methoxyphenyl)-2-propen-1-one:
 an SHG active \b-diketone
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2181
_journal_page_last               2183
_journal_paper_doi               10.1107/S0108270193005906
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C20 H22 O3'
_chemical_formula_weight         310.39
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_type_scat_source           IntTabIV
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_cell_angle_beta                 90.
_cell_angle_gamma                90.
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_cell_length_a                   10.6819(9)
_cell_length_b                   9.9640(10)
_cell_length_c                   16.2694(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      39.7
_cell_measurement_theta_min      37.4
_cell_volume                     1731.6(2)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1517
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  1.47
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   'empirical (Walker & Stuart, 1983)'
_exptl_crystal_colour            Colourless
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_refine_ls_extinction_coef       'secondary_0.12070 x 10^-5^'
_refine_ls_extinction_method     Lorentz-polarization
_refine_ls_goodness_of_fit_obs   1.59
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     235
_refine_ls_number_reflns         1047
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.07
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          1047
_reflns_number_total             1517
_reflns_observed_criterion       I>3.00\s(I)
_cod_data_source_file            hl1029.cif
_cod_data_source_block           hl1029_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F~o~)' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/\s^2^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1731.6(4)
_cod_database_code               2001190