{<i>N</i>,<i>N</i>'-Bis[2-(diphenylphosphanyl)ethan-1-ylidene]ethylenediamine}bromido(<i>p</i>-toluenesulfonylmethyl isocyanide)iron(II) tetraphenylborate
Sues, Peter E.; Lough, Alan J.; Morris, Robert H.; Acta Crystallographica Section E 70 (2014) m144–; doi:10.1107/S1600536814005467

data_2239204
_publ_section_title
;
 {<i>N</i>,<i>N</i>'-Bis[2-(diphenylphosphanyl)ethan-1-ylidene]ethylenediamine}bromido(<i>p</i>-toluenesulfonylmethyl
 isocyanide)iron(II) tetraphenylborate
;
_journal_coeditor_code           IS5347
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m144
_journal_paper_doi               10.1107/S1600536814005467
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Fe Br (C9 H9 N O2 S) (C30 H30 N2 P2)] (C24 H20 B)'
_chemical_formula_moiety         'C39 H39 Br Fe N3 O2 P2 S +, C24 H20 B -'
_chemical_formula_sum            'C63 H59 B Br Fe N3 O2 P2 S'
_chemical_formula_weight         1130.70
_chemical_name_systematic
;Bromido{<i>N</i>,<i>N</i>'-bis[2-(diphenylphosphanyl)ethan-1-ylidene]ethylenediamine}(<i>p</i>-toluenesulfonylmethyl isocyanide)iron(II)
tetraphenylborate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                79.847(4)
_cell_angle_beta                 76.873(5)
_cell_angle_gamma                65.904(5)
_cell_formula_units_Z            2
_cell_length_a                   13.5738(16)
_cell_length_b                   14.1207(15)
_cell_length_c                   15.8419(16)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      65.83
_cell_measurement_theta_min      3.63
_cell_volume                     2687.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker Kappa APEX DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            63879
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.423
_diffrn_reflns_theta_min         2.877
_exptl_absorpt_coefficient_mu    4.421
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       prism
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.592
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         9108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+2.0605P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                7945
_reflns_number_total             9108
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5347sup1.cf
_cod_data_source_block           I
_cod_database_code               2239204
_cod_database_fobs_code          2239204
_shelx_estimated_absorpt_t_min   0.809
_shelx_estimated_absorpt_t_max   0.917
_shelx_hkl_checksum              19863
_shelx_res_checksum              54861
_shelxl_version_number           20.13