<i>trans</i>-Dichlorobis(tris{4-[(dimethylamino)methyl]phenyl}phosphine)platinum(II)
Lutz, Martin; Spek, Anthony L.; Kreiter, Robert; Klein Gebbink, Robertus J. M.; Koten, Gerard van; Acta Crystallographica Section E 61 (2005) m2728–m2729; doi:10.1107/S1600536805038882

data_2207462
_publ_section_title
<i>trans</i>-Dichlorobis(tris{4-[(dimethylamino)methyl]phenyl}phosphine)platinum(II)
_journal_coeditor_code           BT6791
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2728
_journal_page_last               m2729
_journal_paper_doi               10.1107/S1600536805038882
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Pt Cl2 (C27 H36 N3 P1)2]'
_chemical_formula_moiety         'C54 H72 Cl2 N6 P2 Pt'
_chemical_formula_sum            'C54 H72 Cl2 N6 P2 Pt'
_chemical_formula_weight         1133.11
_chemical_name_systematic
;
trans-Dichlorobis(tris{4-[(dimethylamino)methyl]phenyl}phosphine)platinum(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 94.9554(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.11220(10)
_cell_length_b                   17.62000(10)
_cell_length_c                   11.61800(10)
_cell_measurement_reflns_used    43969
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     2674.15(3)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
;
HKL2000, DENZOX (Farrugia, 2004) and SADABS (Sheldrick, 2002)
;
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'manually editing SHELXL97 output'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            57383
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    2.824
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.496
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         6131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0203
_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^)+(0.0197P)^2^+2.3473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0500
_reflns_number_gt                5028
_reflns_number_total             6131
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6791.cif
_cod_data_source_block           I
_cod_original_cell_volume        2674.16(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207462
_cod_database_fobs_code          2207462