Novel mixed anion [trans-Pt(C[triple bond, length as m-dash]CTol)2(CN)2]2- as a building block of new luminescent PtII-TlI and PtII-PbII coordination polymers
Jesus R. Berenguer; Julio Fernandez; Elena Lalinde; Sergio Sanchez; Chem.Commun. 48 (2012) 6384–; doi:10.1039/c2cc32390g

data_7107869
_publ_section_title
;
 Novel mixed anion [trans-Pt(C[triple bond, length as
 m-dash]CTol)2(CN)2]2- as a building block of new luminescent PtII-TlI and
 PtII-PbII coordination polymers
;
_journal_name_full               Chem.Commun.
_journal_page_first              6384
_journal_paper_doi               10.1039/c2cc32390g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C22 H20 N2 O2 Pt Tl2'
_chemical_formula_weight         948.23
_chemical_name_common            'Compound X'
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-04-25T19:33:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                87.875(3)
_cell_angle_beta                 86.713(3)
_cell_angle_gamma                70.242(2)
_cell_formula_units_Z            1
_cell_length_a                   6.2450(3)
_cell_length_b                   7.3320(3)
_cell_length_c                   13.4130(6)
_cell_measurement_reflns_used    867
_cell_measurement_temperature    173.0(10)
_cell_volume                     576.95(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.1649446
_diffrn_orient_matrix_UB_12      0.0708348
_diffrn_orient_matrix_UB_13      0.0164296
_diffrn_orient_matrix_UB_21      0.0293223
_diffrn_orient_matrix_UB_22      -0.0169665
_diffrn_orient_matrix_UB_23      0.0728548
_diffrn_orient_matrix_UB_31      0.0308603
_diffrn_orient_matrix_UB_32      0.1253175
_diffrn_orient_matrix_UB_33      -0.0010504
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1999
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    19.996
_exptl_absorpt_correction_T_max  0.0099
_exptl_absorpt_correction_T_min  0.0037
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Linear fit to sin(theta)/lambda - 12 parameters
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.156
_refine_diff_density_min         -4.078
_refine_diff_density_rms         0.524
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1072P)^2^+0.2554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                1852
_reflns_number_total             1999
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2cc32390g.txt
_cod_data_source_block           2
_cod_original_cell_volume        576.95(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7107869