Four (2,2'-bipyridyl)(ferrocenyl)boronium derivatives
Bats, Jan W.; Ma, Kuangbiao; Lerner, Hans-Wolfram; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229614025406

data_2019755
_publ_section_title
;
 Four (2,2'-bipyridyl)(ferrocenyl)boronium derivatives
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229614025406
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Fe (C17 H14 B N3)2] (P F6)2'
_chemical_formula_moiety         'C34 H28 B2 Fe N6 2+, 2(F6 P -)'
_chemical_formula_sum            'C34 H28 B2 F12 Fe N6 P2'
_chemical_formula_weight         888.03
_chemical_name_systematic
;
1,1'-Bis[(2,2'-bipyridyl)(cyanomethyl)boronium]ferrocene
bis(hexafluoridophosphate)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.19(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.881(3)
_cell_length_b                   8.5193(17)
_cell_length_c                   20.810(4)
_cell_measurement_reflns_used    92
_cell_measurement_temperature    146(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     1751.4(7)
_computing_cell_refinement
;
SMART (Siemens, 1995)
;
_computing_data_collection
;
SMART (Siemens, 1995)
;
_computing_data_reduction
;
SAINT (Siemens, 1995)
;
_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      146(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Siemens_SMART_1K_CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17773
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  600
_diffrn_standards_number         193
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2000)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0383
_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^)+(0.031P)^2^+0.85P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                2263
_reflns_number_total             3252
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lg3150sup1.cif
_cod_data_source_block           IVb
_cod_original_cell_volume        1751.3(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2019755
_cod_database_fobs_code          2019755