Synthesis, structural characterisation and photophysics of anionic cyclometalated bis(alkynyl)(benzo[h]quinolinate)platinate(ii) species
Fernández, Susana; Forniés, Juan; Gil, Belén; Gómez, Julio; Lalinde, Elena; Dalton Transactions  (2003) 822–; doi:10.1039/b210907g

data_7012430
_publ_section_title
;
 Synthesis, structural characterisation and photophysics of anionic
 cyclometalated bis(alkynyl)(benzo[h]quinolinate)platinate(ii) species
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              822
_journal_paper_doi               10.1039/b210907g
_journal_year                    2003
_chemical_formula_sum            'C43 H50.5 N4 Pt'
_chemical_formula_weight         818.46
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.9762(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.3798(2)
_cell_length_b                   16.8231(2)
_cell_length_c                   25.2980(4)
_cell_measurement_temperature    293(2)
_cell_volume                     7799.62(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Phi scan + Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47259
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         5.11
_exptl_absorpt_coefficient_mu    3.631
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3316
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         15798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                10438
_reflns_number_total             15798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210907g.txt
_cod_data_source_block           complex_6
_cod_original_cell_volume        7799.62(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C43 H50.50 N4 Pt'
_cod_database_code               7012430