Comparison of the Electronic Properties of Diarylamido-Based PNZ Pincer Ligands: Redox Activity at the Ligand and Donor Ability Toward the Metal.
Davidson, Jillian J.; DeMott, Jessica C.; Douvris, Christos; Fafard, Claudia M.; Bhuvanesh, Nattamai; Chen, Chun-Hsing; Herbert, David E.; Lee, Chun-I; McCulloch, Billy J.; Foxman, Bruce M.; Ozerov, Oleg V.; Inorganic chemistry 54 (2015) 2916–2935; doi:10.1021/ic503062w

data_4342541
_publ_section_title
;
 Comparison of the Electronic Properties of Diarylamido-Based PNZ Pincer
 Ligands: Redox Activity at the Ligand and Donor Ability Toward the Metal.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2916
_journal_page_last               2935
_journal_paper_doi               10.1021/ic503062w
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C25 H35 B11 Cl12 F2 N1 Ni1 P2'
_chemical_formula_sum            'C25 H35 B11 Cl12 F2 N Ni P2'
_chemical_formula_weight         1052.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2012-07-23
_audit_creation_method           CRYSTALS_ver_14.43
_cell_angle_alpha                90
_cell_angle_beta                 106.816(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.2193(6)
_cell_length_b                   15.7847(4)
_cell_length_c                   15.2405(5)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    120
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     4425.8(2)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.089
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            73297
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         26.047
_diffrn_reflns_theta_min         1.107
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.268
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2108
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9469
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.0011838
_refine_ls_shift/su_mean         0.0000523
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.02P)^2^ + 3.16P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0699
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0699
_reflns_limit_h_max              22
_reflns_limit_h_min              -23
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                6367
_reflns_number_total             8484
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0537
_oxford_refine_ls_scale          0.073142(8)
_oxford_reflns_number_all        8484
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'OZ104_0ma in P2(1)/c'
_cod_data_source_file            ic503062w_si_002.cif
_cod_data_source_block           '[5-NiCl][CHB11Cl11]'
_cod_depositor_comments
'Adding full bibliography for 4342538--4342546.cif.'
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C25 H35 B11 Cl12 F2 N1 Ni1 P2'
_cod_database_code               4342541
_iucr_refine_instructions_details_constraints
;
BLOCK SCALE X'S, U'S 
END                                                                             
;
_iucr_refine_instructions_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;