Highly luminescent imidoylamidinato platinum(ii) complexes formed by the coupling of 1H-pyrazole-1-carboxamidine with nitriles used as reaction solvents
Tanaka, Tomohiro; Nouchi, Rie; Nakao, Yoshihide; Arikawa, Yasuhiro; Umakoshi, Keisuke; RSC Adv. 4 (2014) 62186–; doi:10.1039/C4RA11744A

data_7218790
_publ_section_title
;
 Highly luminescent imidoylamidinato platinum(ii) complexes formed by the
 coupling of 1H-pyrazole-1-carboxamidine with nitriles used as reaction
 solvents
;
_journal_issue                   107
_journal_name_full               'RSC Adv.'
_journal_page_first              62186
_journal_paper_doi               10.1039/C4RA11744A
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C21 H18 N7 Pt 1+, B F4 1-, H2 O'
_chemical_formula_sum            'C21 H20 B F4 N7 O Pt'
_chemical_formula_weight         668.33
_chemical_name_systematic        '[Pt(bpy){NH=C(pz)NC(Ph)=NH}]BF4.H2O'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.037(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.6686(18)
_cell_length_b                   21.278(5)
_cell_length_c                   13.326(4)
_cell_measurement_reflns_used    6837
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.06
_cell_volume                     2174.4(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17722
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.493
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1288.00
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.060
_refine_diff_density_min         -1.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4948
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0337P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                4159
_reflns_number_total             4948
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4ra11744a2.cif
_cod_data_source_block           3b_1023403
_cod_original_cell_volume        2174.5(9)
_cod_database_code               7218790