Synthesis and characterisation of PC(sp3)P phosphine and phosphinite platinum(II) complexes. Cyclometallation and simple coordination.
Olsson, Daniel; Arunachalampillai, Athimoolam; Wendt, Ola F.; Dalton transactions (Cambridge, England : 2003)  (2007) 5427–5433; doi:10.1039/b712660c

data_7006311
_publ_section_title
;
 Synthesis and characterisation of PC(sp3)P phosphine and phosphinite
 platinum(II) complexes. Cyclometallation and simple coordination.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5427
_journal_page_last               5433
_journal_paper_doi               10.1039/b712660c
_journal_year                    2007
_chemical_formula_sum            'C45 H96 Cl4 O5 P4 Pt2'
_chemical_formula_weight         1373.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 96.065(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.8263(11)
_cell_length_b                   8.7302(2)
_cell_length_c                   44.3883(10)
_cell_measurement_reflns_used    5831
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.7188
_cell_measurement_theta_min      2.1308
_cell_volume                     11108.2(6)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1829
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'Oxford Diffraction XCalibur 3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_sigmaI/netI    0.3097
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            40857
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         32.77
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    5.379
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             5520
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.423
_refine_diff_density_min         -1.636
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.735
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         17354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.735
_refine_ls_R_factor_all          0.2152
_refine_ls_R_factor_gt           0.0586
_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^)+(0.0794P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1724
_reflns_number_gt                4742
_reflns_number_total             17354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712660c.txt
_cod_data_source_block           complex6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

2018-03-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C90 H192 Cl8 O10 P8 Pt4'
_cod_original_formula_weight         2746.16
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7006311