Crystal Structure of [Pt3Cl3(μ-SeCH2CH2NH2)2(PPr3)3]Cl
KUMBHARE, Liladhar B.; WADAWALE, Amey; JAIN, Vimal K.; X-ray Structure Analysis Online 26 (2010) 69–; doi:10.2116/xraystruct.26.69

data_1551763
_publ_section_title
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 Crystal Structure of [Pt3Cl3(\m-SeCH2CH2NH2)2(PPr3)3]Cl
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_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              69
_journal_paper_doi               10.2116/xraystruct.26.69
_journal_volume                  26
_journal_year                    2010
_chemical_formula_sum            'C31 H75 Cl4 N2 O0.5 P3 Pt3 Se2'
_chemical_formula_weight         1461.83
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                68.460(17)
_cell_angle_beta                 82.365(17)
_cell_angle_gamma                70.17(2)
_cell_formula_units_Z            2
_cell_length_a                   10.969(3)
_cell_length_b                   15.390(5)
_cell_length_c                   18.197(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.6
_cell_measurement_theta_min      10.1
_cell_volume                     2687.8(13)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'ORTEP 3 for windows'
_computing_publication_material  'WinGX 1.70.01'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0970
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14813
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    9.452
_exptl_absorpt_correction_T_max  0.1637
_exptl_absorpt_correction_T_min  0.1161
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         3.021
_refine_diff_density_min         -2.452
_refine_diff_density_rms         0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         12289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0590
_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^)+(0.1049P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1845
_reflns_number_gt                7092
_reflns_number_total             12289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            26_69_1.cif
_cod_data_source_block           lbk-07-new
_cod_depositor_comments
;

2022-09-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
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_cod_original_formula_sum            'C62 H150 Cl8 N4 O P6 Pt6 Se4'
_cod_original_formula_weight         2923.66
_cod_original_formula_units_Z            1
_cod_original_cell_volume        2687.7(12)
_cod_database_code               1551763