β-Homopipitzolone
Huipe-Nava, E.; Igonin, V. A.; Lindeman, S. V.; Struchkov, Yu. T.; Mendoza, V.; Garcia G., E.; Guzman, J. A.; Acta Crystallographica Section C 49 (1993) 1207–1209; doi:10.1107/S0108270192013374

data_2001643
_publ_section_title
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 \b-Homopipitzolone
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1207
_journal_page_last               1209
_journal_paper_doi               10.1107/S0108270192013374
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C15 H18 O4'
_chemical_formula_weight         262.3
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   9.045(3)
_cell_length_b                   9.670(3)
_cell_length_c                   14.807(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    153
_cell_measurement_theta_max      26
_cell_measurement_theta_min      24
_cell_volume                     1295.1(7)
_diffrn_measurement_device       'Siemens P3/PC'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1802
_diffrn_reflns_theta_max         50
_diffrn_standards_decay_%        +-2.1
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       Needles
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.188
_refine_ls_goodness_of_fit_obs   0.52
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1453
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.15
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.032
_reflns_number_observed          1802
_reflns_number_total             1802
_reflns_observed_criterion       F>=6.0\s(F)
_cod_data_source_file            vs1002.cif
_cod_data_source_block           vs1002_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2001643