1,10-Phenanthrolinium 2,3,4,5,6-pentafluorobenzoate‒2,3,4,5,6-pentafluorobenzoic acid (1/2)
Zhang, Xiangdong; Men, Yanmei; Yan, Xianghua; Ge, Chunhua; Kong, Yuxia; Acta Crystallographica Section E 65 (2009) o2535–; doi:10.1107/S160053680903801X

data_2223404
_publ_section_title
;
 1,10-Phenanthrolinium
 2,3,4,5,6-pentafluorobenzoate--2,3,4,5,6-pentafluorobenzoic acid (1/2)
;
_journal_coeditor_code           HB5105
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2535
_journal_paper_doi               10.1107/S160053680903801X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C12 H9 N2 +, C7 F5 O2 -, 2C7 H F5 O2'
_chemical_formula_moiety         'C12 H9 N2 +, C7 F5 O2 -, 2(C7 H F5 O2)'
_chemical_formula_sum            'C33 H11 F15 N2 O6'
_chemical_formula_weight         816.44
_chemical_name_systematic
;
1,10-Phenanthrolinium
2,3,4,5,6-pentafluorobenzoate--2,3,4,5,6-pentafluorobenzoic acid (1/2)
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.93(3)
_cell_angle_beta                 79.45(2)
_cell_angle_gamma                87.14(2)
_cell_formula_units_Z            2
_cell_length_a                   9.288(2)
_cell_length_b                   11.099(3)
_cell_length_c                   15.723(6)
_cell_measurement_reflns_used    76
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.16
_cell_measurement_theta_min      2.12
_cell_volume                     1545.6(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \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  0.0751
_diffrn_reflns_av_sigmaI/netI    0.1503
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6444
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.390
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         5387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.858
_refine_ls_R_factor_all          0.2567
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1316P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1963
_refine_ls_wR_factor_ref         0.2761
_reflns_number_gt                1611
_reflns_number_total             5387
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5105.cif
_cod_data_source_block           I
_cod_database_code               2223404
_cod_database_fobs_code          2223404