2'-Hydroxy-2-methoxychalcone
Wallet, J-C.; Molins, E.; Miravitlles, C.; Acta Crystallographica Section C 51 (1995) 123–125; doi:10.1107/S010827019400805X

data_2010408
_publ_section_title
;
 2'-Hydroxy-2-methoxychalcone
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              123
_journal_page_last               125
_journal_paper_doi               10.1107/S010827019400805X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C16 H14 O3'
_chemical_formula_weight         254.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90.550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.9920(10)
_cell_length_b                   24.356(2)
_cell_length_c                   13.0710(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     1270.8(3)
_diffrn_measurement_device       'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .020
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5025
_diffrn_reflns_theta_max         30.45
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.9781
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       Prismatic
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.20
_refine_ls_goodness_of_fit_obs   1.80
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2014
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.01
_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         0.055
_reflns_number_observed          2014
_reflns_number_total             4008
_reflns_observed_criterion       F~o~>3.0\s(F~o~)
_cod_data_source_file            pa1116.cif
_cod_data_source_block           pa1116a
_cod_depositor_comments
;
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 
;
_cod_original_cell_volume        1270.9(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010408