Guilty as charged: non-innocent behavior by a pincer ligand featuring a central cationic phosphenium donor
Gregory S. Day; Baofei Pan; Daniel L. Kellenberger; Bruce M. Foxman; Christine M. Thomas; Chem.Commun. 47 (2011) 3634–; doi:10.1039/c0cc05739h

data_7106118
_publ_section_title
;
 Guilty as charged: non-innocent behavior by a pincer ligand featuring a
 central cationic phosphenium donor
;
_journal_name_full               Chem.Commun.
_journal_page_first              3634
_journal_paper_doi               10.1039/c0cc05739h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C38 H32 Cl2 N2 P3 Pt, F6 P'
_chemical_formula_sum            'C38 H32 Cl2 F6 N2 P4 Pt'
_chemical_formula_weight         1020.56
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-09-22
_audit_creation_method           CRYSTALS_ver_14.11
_cell_angle_alpha                90
_cell_angle_beta                 96.303(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5297(7)
_cell_length_b                   13.4232(7)
_cell_length_c                   22.7095(13)
_cell_measurement_reflns_used    7575
_cell_measurement_temperature    120
_cell_measurement_theta_max      30
_cell_measurement_theta_min      4
_cell_volume                     3796.4(4)
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.028
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            129888
_diffrn_reflns_theta_full        29.997
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         1.779
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.067
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  0.18
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Analytical Absorption (De Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.494
_exptl_crystal_size_mid          0.426
_exptl_crystal_size_min          0.128
_refine_diff_density_max         1.83
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9891
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         11052
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0182
_refine_ls_shift/su_max          0.0035297
_refine_ls_shift/su_mean         0.0001573
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.02P)^2^ + 4.96P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0455
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0455
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                9679
_reflns_number_total             11052
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.18
_oxford_diffrn_Wilson_scale      158.92
_oxford_refine_ls_r_factor_ref   0.0227
_oxford_refine_ls_scale          0.075671(5)
_oxford_reflns_number_all        11052
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'gday3_0m in P2(1)/n'
_cod_data_source_file            c0cc05739h.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C38 H32 Cl2 F6 N2 P4 Pt1'
_cod_database_code               7106118
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
END
;
_iucr_refine_instruction_details_restraints
;
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
END
;