3-(4-Fluorophenyl)-1,5-di-2-pyridylpentane-1,5-dione
Qing-Qing Shao; Dong-Qin Chen; Feng Shi; Acta Crystallographica Section E 63 (2007) o3112–o3112; doi:10.1107/S1600536807026530

data_2214206
_publ_section_title
;
 3-(4-Fluorophenyl)-1,5-di-2-pyridylpentane-1,5-dione
;
_journal_coeditor_code           GW2012
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3112
_journal_page_last               o3112
_journal_paper_doi               10.1107/S1600536807026530
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H17 F N2 O2'
_chemical_formula_moiety         'C21 H17 F N2 O2'
_chemical_formula_sum            'C21 H17 F N2 O2'
_chemical_formula_weight         348.37
_chemical_melting_point          .428E-305
_chemical_name_systematic
;
3-(4-Fluorophenyl)-1,5-di-2-pyridylpentane-1,5-dione
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                94.045(2)
_cell_angle_beta                 112.017(3)
_cell_angle_gamma                100.632(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6219(15)
_cell_length_b                   10.4637(18)
_cell_length_c                   10.7870(19)
_cell_measurement_reflns_used    1181
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.308
_cell_measurement_theta_min      2.911
_cell_volume                     876.2(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4527
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9889
_exptl_absorpt_correction_T_min  0.9637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0395P)^2^+0.2087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                1696
_reflns_number_total             3037
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gw2012.cif
_cod_data_source_block           I
_cod_database_code               2214206
_cod_database_fobs_code          2214206