Flexible Binding of PNP Pincer Ligands to Monomeric Iron Complexes.
Fillman, Kathlyn L.; Bielinski, Elizabeth A.; Schmeier, Timothy J.; Nesvet, Jared C.; Woodruff, Tessa M.; Pan, Cassie J.; Takase, Michael K.; Hazari, Nilay; Neidig, Michael L.; Inorganic chemistry 53 (2014) 6066–6072; doi:10.1021/ic5004275

data_4338674
_publ_section_title
;
 Flexible Binding of PNP Pincer Ligands to Monomeric Iron Complexes.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6066
_journal_page_last               6072
_journal_paper_doi               10.1021/ic5004275
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'Fe Cl2 C20 H45 N P2'
_chemical_formula_sum            'C20 H45 Cl2 Fe N P2'
_chemical_formula_weight         488.28
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.448(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   7.06003(17)
_cell_length_b                   14.9363(5)
_cell_length_c                   12.5084(9)
_cell_measurement_reflns_used    14839
_cell_measurement_temperature    93
_cell_measurement_theta_max      62.41
_cell_measurement_theta_min      2.96
_cell_volume                     1318.60(11)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r12'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r12'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      93
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  SATURN
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22439
_diffrn_reflns_theta_full        62.38
_diffrn_reflns_theta_max         62.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.622
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2009)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             524.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.550
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1749 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.019(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3924
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0767P)^2^+0.0095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                3601
_reflns_number_total             3924
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic5004275_si_002.cif
_cod_data_source_block           '_User-defined'
_cod_depositor_comments
'Adding full bibliography for 4338672--4338674.cif.'
_cod_original_formula_sum        'Fe Cl2 C20 H45 N P2'
_cod_database_code               4338674