Unusual structural motif in a zwitterionic Fe(ii) complex of a tetradentate phosphine.
Jana, Barun; Hovey, Megan; Ellern, Arkady; Pestovsky, Oleg; Sadow, Aaron D.; Bakac, Andreja; Dalton transactions (Cambridge, England : 2003) 41 (2012) 12781–12785; doi:10.1039/c2dt31437a

data_7020395
_publ_section_title
;
 Unusual structural motif in a zwitterionic Fe(ii) complex of a
 tetradentate phosphine.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12781
_journal_page_last               12785
_journal_paper_doi               10.1039/c2dt31437a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C82 H80 Br4 Fe2 P8, 8(C4 H8 O)'
_chemical_formula_sum            'C114 H144 Br4 Fe2 O8 P8'
_chemical_formula_weight         2321.39
_chemical_name_common            Sad223
_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           'APEX2 v2010.11-3'
_cell_angle_alpha                84.050(2)
_cell_angle_beta                 84.179(2)
_cell_angle_gamma                71.035(2)
_cell_formula_units_Z            2
_cell_length_a                   14.726(2)
_cell_length_b                   19.838(3)
_cell_length_c                   20.737(3)
_cell_measurement_reflns_used    6776
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      24.9994
_cell_measurement_theta_min      2.1866
_cell_volume                     5683.5(14)
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 Suite (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2009)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  ' BRUKER APEX2 CCD Diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45785
_diffrn_reflns_theta_full        25.26
_diffrn_reflns_theta_max         25.26
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    1.827
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'dark pink'
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.673
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1225
_refine_ls_number_reflns         20362
_refine_ls_number_restraints     321
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0844P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                12244
_reflns_number_total             20362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31437a.txt
_cod_data_source_block           I
_cod_original_cell_volume        5683.5(13)
_cod_database_code               7020395