Synthesis and solid-state characterization of platinum complexes with hexadentate amino- and iminophosphine ligands
Thibault, Marie-Hélène; Lucier, Bryan E.G.; Schurko, Robert W.; Fontaine, Frédéric-Georges; Dalton Transactions  (2009) 7701–7716; doi:10.1039/b907737e

data_7002258
_publ_section_title
;
 Synthesis and solid-state characterization of platinum complexes with
 hexadentate amino- and iminophosphine ligands
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              7701
_journal_page_last               7716
_journal_paper_doi               10.1039/b907737e
_journal_year                    2009
_chemical_formula_sum            'C63 H54 N3 P3'
_chemical_formula_weight         946.00
_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
_audit_update_record
;
2009-01-28 # Formatted by publCIF
;
_cell_angle_alpha                94.118(4)
_cell_angle_beta                 109.789(4)
_cell_angle_gamma                111.535(4)
_cell_formula_units_Z            2
_cell_length_a                   14.094(4)
_cell_length_b                   14.538(4)
_cell_length_c                   14.725(4)
_cell_measurement_reflns_used    8087
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.39
_cell_volume                     2573.7(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      198(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17424
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  0.9689
_exptl_absorpt_correction_T_min  0.9391
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         11038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0533
_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^)+(0.0651P)^2^+1.6991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                7424
_reflns_number_total             11038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907737e.txt
_cod_data_source_block           ff
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_cell_volume        2573.6(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002258