Tris(acetonitrile-κ<i>N</i>){2,6-bis[(diphenylphosphanyl)amino]-4-ethoxy-1,3,5-triazine-κ^3^<i>P</i>,<i>N</i>^1^,<i>P</i>'}iron(II) bis(tetrafluoridoborate) acetonitrile disolvate
Koley, Moumita; Kirchner, Karl; Mereiter, Kurt; Acta Crystallographica Section E 67 (2011) m1842–m1843; doi:10.1107/S1600536811049804

data_2232693
_publ_section_title
;
 Tris(acetonitrile-\k<i>N</i>){2,6-bis[(diphenylphosphanyl)amino]-4-ethoxy-1,3,5-triazine-\k^3^<i>P</i>,<i>N</i>^1^,<i>P</i>'}iron(II)
 bis(tetrafluoridoborate) acetonitrile disolvate
;
_journal_coeditor_code           GK2437
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1842
_journal_page_last               m1843
_journal_paper_doi               10.1107/S1600536811049804
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Fe (C2 H3 N)3 (C29 H27 N5 O P2)] (B F4)2, 2C2 H3 N'
_chemical_formula_moiety         'C35 H36 Fe N5 O P2 2+, 2(B F4 -), 2(C2 H3 N)'
_chemical_formula_sum            'C39 H42 B2 F8 Fe N10 O P2'
_chemical_formula_weight         958.24
_chemical_name_common
;
1286  [Fe(PNP-triazine-OEt)(CH3CN)3](BF4)2.(CH3CN)2
;
_chemical_name_systematic
;
Tris(acetonitrile-\k<i>N</i>){2,6-bis[(diphenylphosphanyl)amino]-4-ethoxy-
1,3,5-triazine-\k^3^<i>P</i>,<i>N</i>^1^,<i>P</i>'}iron(II)
bis(tetrafluoridoborate) acetonitrile disolvate
;
_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                71.399(2)
_cell_angle_beta                 82.731(2)
_cell_angle_gamma                72.789(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8548(4)
_cell_length_b                   13.8402(7)
_cell_length_c                   20.1352(10)
_cell_measurement_reflns_used    8213
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.51
_cell_volume                     2232.58(19)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and 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 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26262
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.437
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         12688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+0.9995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                11076
_reflns_number_total             12688
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2437.cif
_cod_data_source_block           I
_cod_original_cell_volume        2232.6(2)
_cod_database_code               2232693
_cod_database_fobs_code          2232693