5-Fluoro-1-indanone and 2,2-Dimethyl-5-fluoro-1-indanone
Garcia, J. G.; Enas, J. D.; VanBrocklin, H. F.; Fronczek, F. R.; Acta Crystallographica Section C 51 (1995) 301–304; doi:10.1107/S0108270194005329

data_2010449
_publ_section_title
;
 5-Fluoro-1-indanone and 2,2-Dimethyl-5-fluoro-1-indanone
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              301
_journal_page_last               304
_journal_paper_doi               10.1107/S0108270194005329
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C9 H7 F1 O1'
_chemical_formula_sum            'C9 H7 F O'
_chemical_formula_weight         150.2
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                96.475(11)
_cell_angle_beta                 93.022(7)
_cell_angle_gamma                107.315(8)
_cell_formula_units_Z            4
_cell_length_a                   6.6219(3)
_cell_length_b                   9.4738(13)
_cell_length_c                   12.462(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     738.53(16)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2924
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_time  167
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.84
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       fragment
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.18
_refine_ls_extinction_coef       g=1.42(4)E-5
_refine_ls_extinction_method     '(1 + gI~c~)^-1^ applied to F~c~'
_refine_ls_goodness_of_fit_obs   4.462
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     256
_refine_ls_number_reflns         2381
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4F~o~^2^/[\s^2^(F~o~^2^) + (0.02F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.076
_reflns_number_observed          2381
_reflns_number_total             2924
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1124.cif
_cod_data_source_block           cr1124_structure_1_of_2
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/[\s^2^(F~o~^2^) +
(0.02F~o~^2^)^2^]' 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^(F~o~^2^) + (0.02F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        738.5(3)
_cod_original_formula_sum        'C9 H7 F1 O1'
_cod_database_code               2010449