A Zwitterionic Transition-Metal Complex: Platinum−closo-Borate Coordination Synthesis, Structure, and DFT Calculations
Marx, Thiemo; Wesemann, Lars; Dehnen, Stefanie; Organometallics 19 (2000) 4653–; doi:10.1021/om000456p

data_4077558
_publ_section_title
;
 A Zwitterionic Transition-Metal Complex:&#x00A0;
 Platinum&#x2212;closo-Borate Coordination Synthesis, Structure, and DFT
 Calculations
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              4653
_journal_paper_doi               10.1021/om000456p
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C38 H60 B11 Cl4 N3 Pt Sn'
_chemical_formula_weight         1133.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.175(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2828(16)
_cell_length_b                   25.283(3)
_cell_length_c                   17.109(3)
_cell_measurement_temperature    170(2)
_cell_volume                     4873.1(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_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  0.0893
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38913
_diffrn_reflns_theta_full        24.17
_diffrn_reflns_theta_max         24.17
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    3.630
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2240
_refine_diff_density_max         2.169
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         7329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0707P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                5479
_reflns_number_total             7329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om000456p.cif
_cod_data_source_block           lwtm4
_cod_original_cell_volume        4873.0(12)
_cod_database_code               4077558