Facile cyanamide–ammonia coupling mediated by cis- and trans-[PtIIL2] centers and giving metal-bound guanidines
Tyan, Marina R.; Bokach, Nadezhda A.; Wang, Meng-Jiy; Haukka, Matti; Kuznetsov, Maxim L.; Kukushkin, Vadim Yu.; Dalton Transactions  (2008) 5178–5188; doi:10.1039/b806862c

data_7004419
_publ_section_title
;
 Facile cyanamide--ammonia coupling mediated by cis- and trans-[PtIIL2]
 centers and giving metal-bound guanidines
;
_journal_issue                   38
_journal_name_full               'Dalton Transactions'
_journal_page_first              5178
_journal_page_last               5188
_journal_paper_doi               10.1039/b806862c
_journal_year                    2008
_chemical_formula_moiety         '2(C24 H20 B), C6 H24 N8 Pt, 2(C3 H6 O)'
_chemical_formula_sum            'C60 H76 B2 N8 O2 Pt'
_chemical_formula_weight         1158.00
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.241(3)
_cell_angle_beta                 95.434(4)
_cell_angle_gamma                90.226(4)
_cell_formula_units_Z            4
_cell_length_a                   11.1727(7)
_cell_length_b                   21.6856(14)
_cell_length_c                   23.5050(16)
_cell_measurement_reflns_used    129531
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.00
_cell_volume                     5660.0(6)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond v.3.1d (Brandenburg, 2006)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.848
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1346
_diffrn_reflns_av_sigmaI/netI    0.1526
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40066
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    2.528
_exptl_absorpt_correction_T_max  0.8819
_exptl_absorpt_correction_T_min  0.6087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.295
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1335
_refine_ls_number_reflns         16891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0123P)^2^+48.2731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1473
_reflns_number_gt                9759
_reflns_number_total             16891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806862c.txt
_cod_data_source_block           cis_4
_cod_database_code               7004419