5,5,8,8-Tetrafluoro-6-methoxy-5,8-dihydroquinoline
Kato, K.; Morikawa, H.; Kimoto, H.; Momota, K.; Acta Crystallographica Section C 52 (1996) 2836–2837; doi:10.1107/S0108270196007676

data_2005642
_publ_contact_author
;
Katsuya Kato
National Industrial Research Institute of Nagoya
1-1 Hirate-cho
Kita-ku
Nagoya 462
Japan
;
_publ_section_title
;
 5,5,8,8-Tetrafluoro-6-methoxy-5,8-dihydroquinoline
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2836
_journal_page_last               2837
_journal_paper_doi               10.1107/S0108270196007676
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C10 H7 F4 N O'
_chemical_formula_sum            'C10 H7 F4 N O'
_chemical_formula_weight         233.16
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source
'International Tables for X-ray Crystallography (1974, Vol. IV)'
_cell_angle_alpha                90.
_cell_angle_beta                 99.64(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   4.770(1)
_cell_length_b                   11.725(2)
_cell_length_c                   8.9911(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      21.16
_cell_measurement_theta_min      19.37
_cell_volume                     495.76(14)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1342
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        -3.30
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type
'empirical, \y scan (TEXSAN; Molecular Structure Corporation, 1985)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_description       column
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.41
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     144
_refine_ls_number_reflns         810
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.08
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4F~o~/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.036
_reflns_number_observed          810
_reflns_number_total             1206
_reflns_observed_criterion       'I>2.0 \s (I)'
_cod_data_source_file            kh1097.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~/\s^2^(F~o~^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~/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        495.8(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C10 H7 F4 N1 O1'
_cod_database_code               2005642