Bromidocarbonyl{(1<i>S</i>,2<i>S</i>)-<i>N</i>-[2-(dicyclohexylphosphanyl)ethylidenyl]-<i>N</i>'-[2-(diphenylphosphanyl)ethyl]-1,2-diphenylethane-1,2-diamine}iron(II) tetraphenylborate
Smith, Samantha A. M.; Lough, Alan J.; Morris, Robert H.; IUCrData 2 (2017) x170452–; doi:10.1107/S2414314617004527

data_1546664
_publ_section_title
;
 Bromidocarbonyl{(1<i>S</i>,2<i>S</i>)-<i>N</i>-[2-(dicyclohexylphosphanyl)ethylidenyl]-<i>N</i>'-[2-(diphenylphosphanyl)ethyl]-1,2-diphenylethane-1,2-diamine}iron(II)
 tetraphenylborate
;
_journal_coeditor_code           HB4129
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x170452
_journal_paper_doi               10.1107/S2414314617004527
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          '[Fe Br (C43 H52 N2 O P2)] (C24 H20 B)'
_chemical_formula_moiety         'C43 H52 Br Fe N2 O P2 +, C24 H20 B -'
_chemical_formula_sum            'C67 H72 B Br Fe N2 O P2'
_chemical_formula_weight         1129.77
_chemical_name_systematic
'Chloridocarbonyl{(1<i>S</i>,2<i>S</i>)-<i>N</i>-[2-(diphenylphosphanyl)ethyl]-<i>N</i>'-[2-(dicyclohexylphosphanyl)ethylidenyl]-1,2-diphenylethane-1,2-diamine}iron(II) tetraphenylborate'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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-2014/7
_cell_angle_alpha                106.916(2)
_cell_angle_beta                 98.406(2)
_cell_angle_gamma                110.635(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8083(8)
_cell_length_b                   14.6370(10)
_cell_length_c                   18.9082(12)
_cell_measurement_reflns_used    9764
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      26.94
_cell_measurement_theta_min      2.30
_cell_volume                     3048.9(4)
_computing_cell_refinement
;
APEX2 (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEX DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            100485
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.566
_diffrn_reflns_theta_min         1.596
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.721
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 10019 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   0.031(4)
_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     1351
_refine_ls_number_reflns         27968
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+2.0989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                23633
_reflns_number_total             27968
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4129sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3048.9(3)
_cod_database_code               1546664
_shelx_estimated_absorpt_t_min   0.775
_shelx_estimated_absorpt_t_max   0.924
_shelx_hkl_checksum              89330
_shelx_res_checksum              42045
_shelx_fab_checksum              40515
_cod_database_fobs_code 1546664