On the many roles of NH3 ligands in mono- and multinuclear complexes of platinum
Miguel, Pablo J. Sanz; Roitzsch, Michael; Yin, Lu; Lax, Patrick M.; Holland, Lars; Krizanovic, Olga; Lutterbeck, Matthias; Schürmann, Markus; Fusch, Edda C.; Lippert, Bernhard; Dalton Transactions  (2009) 10774–10786; doi:10.1039/b916537a

data_7002976
_publ_section_title
;
 On the many roles of NH3 ligands in mono- and multinuclear complexes
 of platinum
;
_journal_issue                   48
_journal_name_full               'Dalton Transactions'
_journal_page_first              10774
_journal_page_last               10786
_journal_paper_doi               10.1039/b916537a
_journal_year                    2009
_chemical_formula_moiety         '2(C10 H24 N10 O2 Pt2), 2(O4 S), 10.5(H2 O)'
_chemical_formula_sum            'C20 H69 N20 O22.5 Pt4 S2'
_chemical_formula_weight         1794.43
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_date             2009-08-09T21:02:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                73.828(5)
_cell_angle_beta                 89.480(5)
_cell_angle_gamma                84.522(5)
_cell_formula_units_Z            2
_cell_length_a                   11.8563(7)
_cell_length_b                   13.9280(8)
_cell_length_c                   16.1472(10)
_cell_measurement_reflns_used    7505
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.0528
_cell_measurement_theta_min      2.1533
_cell_volume                     2548.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.836
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.1757
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24381
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.02
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    11.116
_exptl_absorpt_correction_T_max  0.329
_exptl_absorpt_correction_T_min  0.292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1706
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.2
_refine_diff_density_min         -3.152
_refine_diff_density_rms         0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         11340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                6316
_reflns_number_total             11340
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916537a.txt
_cod_data_source_block           1c
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C20 H69 N20 O22.50 Pt4 S2'
_cod_database_code               7002976