Propylammonium 4,4,4-trifluoro-1-(naphthalen-2-yl)butane-1,3-dionate
Fernandes, José A.; Bruno, Sofia M.; Gonçalves, Isabel S.; Almeida Paz, Filipe A.; Acta Crystallographica Section E 67 (2011) o3384–o3385; doi:10.1107/S1600536811048318

data_2232967
_publ_section_title
;
 Propylammonium 4,4,4-trifluoro-1-(naphthalen-2-yl)butane-1,3-dionate
;
_journal_coeditor_code           TK5018
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3384
_journal_page_last               o3385
_journal_paper_doi               10.1107/S1600536811048318
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C3 H10 N +, C14 H8 F3 O2 -'
_chemical_formula_moiety         'C3 H10 N +, C14 H8 F3 O2 -'
_chemical_formula_sum            'C17 H18 F3 N O2'
_chemical_formula_weight         325.32
_chemical_name_common
;
Propylammonium naphthoyltrifluoroacetonate
;
_chemical_name_systematic
;
Propylammonium 4,4,4-trifluoro-1-(naphthalen-2-yl)butane-1,3-dionate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.497(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1038(11)
_cell_length_b                   5.7008(4)
_cell_length_c                   17.2621(11)
_cell_measurement_reflns_used    4047
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.32
_cell_measurement_theta_min      2.36
_cell_volume                     1584.20(19)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8 KappaCCD APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21307
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.9944
_exptl_absorpt_correction_T_min  0.9822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1998)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         2883
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+1.0164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                1958
_reflns_number_total             2883
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5018.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232967
_cod_database_fobs_code          2232967