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_2019754
_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 (C5 H5) (C22 H20 B N3 O)] P F6, 0.5C2 H3 N'
_chemical_formula_moiety         'C27 H25 B Fe N3 O +, F6 P -, 0.5(C2 H3 N)'
_chemical_formula_sum            'C28 H26.5 B F6 Fe N3.5 O P'
_chemical_formula_weight         639.655
_chemical_name_systematic
;
(2,2'-Bipyridyl)(ferrocenyl)(4-methoxyphenylamino)boronium
hexafluoridophosphate acetonitrile hemisolvate
;
_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                 92.499(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.0348(18)
_cell_length_b                   23.772(2)
_cell_length_c                   17.7107(15)
_cell_measurement_reflns_used    333
_cell_measurement_temperature    146(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     5482.7(10)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            93552
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  600
_diffrn_standards_number         824
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2000)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.498
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         11974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0424
_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^)+(0.031P)^2^+5.5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                8655
_reflns_number_total             11974
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lg3150sup1.cif
_cod_data_source_block           IIIb
_cod_original_cell_volume        5482.6(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C28 H26.5 B1 F6 Fe1 N3.5 O1 P1'
_cod_database_code               2019754
_cod_database_fobs_code          2019754