[Bis(3-diphenylphosphinopropyl)phenylphosphine-κ^3^<i>P,P</i>',<i>P</i>'']chloroplatinum(II) perchlorate
Klint, Søren T.; Simonsen, Ole; Andreasen, Lars V.; Bond, Andrew D.; Wernberg, Ole; Acta Crystallographica Section E 60 (2004) m17–m19; doi:10.1107/S160053680302720X

data_2203044
_publ_section_title
;[Bis(3-diphenylphosphinopropyl)phenylphosphine-\k^3^<i>P,P</i>',<i>P</i>'']chloroplatinum(II)
 perchlorate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m17
_journal_page_last               m19
_journal_paper_doi               10.1107/S160053680302720X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Pt Cl (C36 H37 P3)] Cl O4'
_chemical_formula_moiety         'C36 H37 Cl P3 Pt 1+, Cl O4 1-'
_chemical_formula_sum            'C36 H37 Cl2 O4 P3 Pt'
_chemical_formula_weight         892.56
_chemical_name_common            '[Pt(ttp)Cl]ClO4'
_chemical_name_systematic
;[Bis(3-diphenylphosphinopropyl)phenylphosphine-\k^3^P,P',P'']chloroplatinum(II)
perchlorate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.256(3)
_cell_length_b                   15.738(5)
_cell_length_c                   20.980(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    145(2)
_cell_measurement_theta_max      22.2
_cell_measurement_theta_min      17.7
_cell_volume                     3386.4(18)
_computing_cell_refinement       'CAD-4F Software'
_computing_data_collection       'CAD-4F Software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
DATARED (Norrestam & Nielsen, 1982) and,
ADDREF and SORTRF in Xtal3.2 (Hall et al., 1992)
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      145(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Enraf Nonius CAD-4F'
_diffrn_measurement_method       'profile data from \w/2\q'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3784
_diffrn_reflns_theta_full        73.86
_diffrn_reflns_theta_max         73.86
_diffrn_reflns_theta_min         3.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.867
_exptl_absorpt_correction_T_max  0.5304
_exptl_absorpt_correction_T_min  0.1471
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(ABSORB in Xtal3.2; Hall et al., 1992)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_meas      1.70
_exptl_crystal_density_method    'flotation in CCl~4~ and CH~2~ClBr at 293 K'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_refine_diff_density_max         11.856
_refine_diff_density_min         -4.982
_refine_ls_abs_structure_details 'Flack (1983); no Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_coef       0.0016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0921
_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^)+(0.1922P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2198
_refine_ls_wR_factor_ref         0.2212
_reflns_number_gt                3702
_reflns_number_total             3784
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6302.cif
_cod_data_source_block           I
_cod_database_code               2203044
_cod_database_fobs_code          2203044