{(<i>R</i>,<i>S</i>~Fc~,<i>S</i>~Fc~)-2''-Bromo-2-[1-(dimethylamino)ethyl-κ<i>N</i>]-1,1''-biferrocene}trihydridoboron
Wang, Yaping; Zirakzadeh, Afrooz; Weissensteiner, Walter; Mereiter, Kurt; Acta Crystallographica Section E 67 (2011) m1806–m1807; doi:10.1107/S1600536811049270

data_2232566
_publ_section_title
;
 {(<i>R</i>,<i>S</i>~Fc~,<i>S</i>~Fc~)-2''-Bromo-2-[1-(dimethylamino)ethyl-\k<i>N</i>]-1,1''-biferrocene}trihydridoboron
;
_journal_coeditor_code           BQ2322
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1806
_journal_page_last               m1807
_journal_paper_doi               10.1107/S1600536811049270
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Fe2 (C5 H5)2 (C14 H19 B Br N)]'
_chemical_formula_moiety         'C24 H29 B Br Fe2 N'
_chemical_formula_sum            'C24 H29 B Br Fe2 N'
_chemical_formula_weight         533.90
_chemical_name_common            1521
_chemical_name_systematic
;
{(<i>R</i>,<i>S</i>~Fc~,<i>S</i>~Fc~)-2''-Bromo-2-[1-(dimethylamino)ethyl-
\k<i>N</i>]-1,1''-biferrocene}trihydridoboron
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8791(2)
_cell_length_b                   9.2210(2)
_cell_length_c                   27.1292(6)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      2.33
_cell_volume                     2221.18(9)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2008)'
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            34891
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.116
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.307
_refine_ls_abs_structure_details 'Flack (1983), 2807 Friedel pairs'
_refine_ls_abs_structure_Flack   0.002(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         6489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0234P)^2^+1.1731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                6288
_reflns_number_total             6489
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2322.cif
_cod_data_source_block           I
_cod_database_code               2232566
_cod_database_fobs_code          2232566