Guanidinates as chelating anionic ligands for early, middle and late transition metals: syntheses and crystal structures of [Ti{η2-(NPh)2CNEt2}2Cl2], [Ru{η2-(NPh)2CNHPh}3] and [Pt{η2-(NPh)2CNHPh}2]
Bailey, Philip J.; Grant, Keith J.; Mitchell, Lindsey A.; Pace, Stuart; Parkin, Andrew; Parsons, Simon; Journal of the Chemical Society, Dalton Transactions  (2000) 1887–; doi:10.1039/b001992p

data_7009568
_publ_section_title
;
 Guanidinates as chelating anionic ligands for early, middle and late
 transition metals: syntheses and crystal structures of
 [Ti{\h2-(NPh)2CNEt2}2Cl2], [Ru{\h2-(NPh)2CNHPh}3] and
 [Pt{\h2-(NPh)2CNHPh}2]
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1887
_journal_paper_doi               10.1039/b001992p
_journal_year                    2000
_chemical_compound_source
;
?
;
_chemical_formula_moiety         'C38 H32 Pt N6'
_chemical_formula_sum            'C38 H32 N6 Pt'
_chemical_formula_weight         767.80
_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
_audit_creation_date             96-06-08
_audit_creation_method           CRYSTALS
_cell_angle_alpha                76.11(5)
_cell_angle_beta                 77.68(4)
_cell_angle_gamma                86.81(6)
_cell_formula_units_Z            1
_cell_length_a                   6.455(5)
_cell_length_b                   10.971(8)
_cell_length_c                   11.591(8)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    0
_cell_measurement_theta_max      16
_cell_measurement_theta_min      13
_cell_volume                     778.5(10)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device       'Stoe Stadi-4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.06
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            0
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.59
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   DIFABS
_exptl_absorpt_process_details   'refined from delta-F'
_exptl_crystal_colour            ' Colourless '
_exptl_crystal_density_diffrn    1.64
_exptl_crystal_description       'lath '
_exptl_crystal_F_000             377.64
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.49
_refine_diff_density_min         -2.64
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   0.9389
_refine_ls_hydrogen_treatment
;
 H atoms placed geometrically after each cycle
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2677
_refine_ls_R_factor_obs          0.0388
_refine_ls_shift/esd_max         0.029836
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         0.0394
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_observed          2677
_reflns_number_total             2745
_reflns_observed_criterion       >2.00\s(I)
_cod_data_source_file            b001992p.txt
_cod_data_source_block           gwa2pt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct_Methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'Geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 

2018-10-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        778.49
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_moiety     ' C19 H16 Pt0.50 N3 '
_cod_original_formula_sum        ' C19 H16 Pt0.50 N3 '
_cod_original_formula_units_Z    1
_cod_original_formula_weight     383.90
_cod_database_code               7009568