Ethylenebis(triphenylphosphine)platinum as a probe for niobium-mediated diphosphorus chemistry.
Piro, Nicholas A.; Cummins, Christopher C.; Inorganic chemistry 46 (2007) 7387–7393; doi:10.1021/ic700514u

data_4338914
_publ_section_title
;
 Ethylenebis(triphenylphosphine)platinum as a probe for niobium-mediated
 diphosphorus chemistry.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7387
_journal_page_last               7393
_journal_paper_doi               10.1021/ic700514u
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C104.5 H140.5 N4 Nb O0.75 P4 Pt2 Si1.5'
_chemical_formula_weight         2113.81
_chemical_name_common            Mes*NP[Pt(PPh3)]2PNb(N[Np]Ar)3
_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           SHELXL-97
_cell_angle_alpha                109.101(8)
_cell_angle_beta                 93.589(9)
_cell_angle_gamma                96.043(8)
_cell_formula_units_Z            2
_cell_length_a                   12.404(6)
_cell_length_b                   21.068(10)
_cell_length_c                   22.997(11)
_cell_measurement_reflns_used    6784
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.75
_cell_measurement_theta_min      2.28
_cell_volume                     5617(5)
_computing_cell_refinement       'SAINT 7 (Bruker-AXS, 2005)'
_computing_data_collection       'SMART 5 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT 7 (Bruker-AXS, 2005)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1198
_diffrn_reflns_av_sigmaI/netI    0.0983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            78645
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.700
_exptl_absorpt_correction_T_max  0.9480
_exptl_absorpt_correction_T_min  0.6875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             2159
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.616
_refine_diff_density_min         -1.000
_refine_diff_density_rms         .143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1194
_refine_ls_number_reflns         16144
_refine_ls_number_restraints     235
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+16.3769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                10575
_reflns_number_total             16144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700514u.cif
_cod_data_source_block           640200
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        5617(4)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C104.50 H140.50 N4 Nb O.75 P4 Pt2 Si1.50'
_cod_database_code               4338914