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_4338672
_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_sum            'C18 H40 Cl2 Fe N2 P2'
_chemical_formula_weight         473.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.8314(12)
_cell_length_b                   13.5236(14)
_cell_length_c                   31.565(3)
_cell_measurement_reflns_used    28930
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      3.0
_cell_volume                     5050.5(9)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 6.8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury275R CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            37457
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  0.8342
_exptl_absorpt_correction_T_min  0.8342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4619
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+2.7316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                3543
_reflns_number_total             4619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5004275_si_002.cif
_cod_data_source_block           '_Compound1aspy'
_cod_depositor_comments
'Adding full bibliography for 4338672--4338674.cif.'
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4338672