Azametallacycles from Ag(I)- or Cu(II)-Promoted Coupling Reactions of Dialkylcyanamides with Oximes at Pt(II)
Cristina M. P. Ferreira; M. Fátima C. Guedes da Silva; João J. R. Fraústo da Silva; Armando J. L. Pombeiro; Vadim Yu. Kukushkin; Rino A. Michelin; Inorganic Chemistry 40 (2001) 1134–1142; doi:10.1021/ic000553a

data_4319341
_publ_section_title
;
 Azametallacycles from Ag(I)- or Cu(II)-Promoted Coupling Reactions of
 Dialkylcyanamides with Oximes at Pt(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1134
_journal_page_last               1142
_journal_paper_doi               10.1021/ic000553a
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C46 H50 B2 F8 N4 P2 Pt'
_chemical_formula_weight         1089.55
_chemical_name_systematic
;
 ?
;
_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_method           SHELXL-97
_cell_angle_alpha                102.10(3)
_cell_angle_beta                 100.87(3)
_cell_angle_gamma                93.88(3)
_cell_formula_units_Z            2
_cell_length_a                   12.154(2)
_cell_length_b                   12.569(3)
_cell_length_c                   16.013(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2334.3(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.855
_diffrn_measured_fraction_theta_max 0.855
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.0124
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5305
_diffrn_reflns_theta_full        55.05
_diffrn_reflns_theta_max         55.05
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    6.862
_exptl_absorpt_correction_T_max  0.706
_exptl_absorpt_correction_T_min  0.210
_exptl_absorpt_correction_type   numeric
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.00050(8)
_refine_ls_extinction_expression Fc^*^=3DkFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         5019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_obs          0.0351
_refine_ls_shift/su_max          0.490
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=3D1/[\s^2^(Fo^2^)+(0.0527P)^2^+9.4133P] where P=3D(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0946
_refine_ls_wR_factor_obs         0.0946
_reflns_number_gt                5019
_reflns_number_total             5019
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000553a_1.cif
_cod_data_source_block           vk8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=3D1/[\s^2^(Fo^2^)+(0.0527P)^2^+9.4133P] where P=3D(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=3D1/[\s^2^(Fo^2^)+(0.0527P)^2^+9.4133P] where
P=3D(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2334.3(8)
_cod_database_code               4319341