1,8-Bis(dimethylamino)naphthalene bis[6-fluoro-2-(trifluoromethyl)-4-quinolinol] acetonitrile solvate
Vergeer, Peter; Kooijman, Huub; Schreurs, Antoine M.M.; Kroon, Jan; Grech, Eugeniusz; Acta Crystallographica Section C 55 (1999) 1822–1824; doi:10.1107/S0108270199009671

data_2009128
_publ_section_title
;
 1,8-Bis(dimethylamino)naphthalene
 bis[6-fluoro-2-(trifluoromethyl)-4-quinolinol] acetonitrile solvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1822
_journal_page_last               1824
_journal_paper_doi               10.1107/S0108270199009671
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety
'C14 H19 N2 +, C10 H4 F4 N O -, C10 H5 F4 N O, C2 H3 N'
_chemical_formula_sum            'C36 H31 F8 N5 O2'
_chemical_formula_weight         717.66
_chemical_name_systematic
;
(8-Dimethylamino-1-naphtyl)dimethylammonium
6-fluoro-2-(trifluoromethyl)-4-quinolinolate
-6-fluoro-2-(trifluoromethyl)-4-quinolinol
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.578(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8833(10)
_cell_length_b                   17.9581(10)
_cell_length_c                   19.2752(10)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.523
_cell_measurement_theta_min      4.808
_cell_volume                     3420.9(4)
_computing_cell_refinement       'DIRAX (Duisenberg, 1992)'
_computing_data_collection       'Kappa CCD Server (Nonius B.V., 1997)'
_computing_data_reduction        'EVAL (Schreurs & Duisenberg, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD diffractometer'
_diffrn_measurement_method       'area detector \q and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71730
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11065
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        27.80
_diffrn_reflns_theta_max         27.80
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[^2^(F~O~^2^)+(0.0427P)^2^+4.0310P] where P=(F~O~^2^+2F~C~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                2630
_reflns_number_total             3939
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1044.cif
_cod_data_source_block           a075a
_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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2009128