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_7002259
_publ_section_title
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 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 H60 N3 P3'
_chemical_formula_weight         952.05
_space_group_IT_number           2
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_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
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_cell_angle_beta                 106.963(1)
_cell_angle_gamma                109.808(1)
_cell_formula_units_Z            2
_cell_length_a                   13.895(1)
_cell_length_b                   14.198(1)
_cell_length_c                   14.874(1)
_cell_measurement_reflns_used    6668
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.32
_cell_volume                     2592.3(3)
_computing_cell_refinement       'APEX 2 (Bruker, 2005b)'
_computing_data_collection       'APEX 2 (Bruker, 2005b)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD'
_diffrn_measurement_method       \w
_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  0.0231
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_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31797
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  0.9771
_exptl_absorpt_correction_T_min  0.9365
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP (Bruker, 2005a)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.540
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         12227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0750P)^2^+0.5544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                9657
_reflns_number_total             12227
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907737e.txt
_cod_data_source_block           mht004
_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        2592.1(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002259