Self-Assembly of Luminescent Alkynyl-Based Platinum‒Cadmium Complexes Containing Auxiliary Diimine or Terpyridine Ligands
Berenguer, Jesús R; Gil, Belén; Fernández, Julio; Forniés, Juan; Lalinde, Elena; Inorganic chemistry 48 (2009) 5250–5262; doi:10.1021/ic9002109

data_4302331
_publ_section_title
;
 Self-Assembly of Luminescent Alkynyl-Based Platinum--Cadmium Complexes
 Containing Auxiliary Diimine or Terpyridine Ligands
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5250
_journal_page_last               5262
_journal_paper_doi               10.1021/ic9002109
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C99 H68 Cd2 F20 N6 O4 Pt2'
_chemical_formula_weight         2400.57
_chemical_name_common            'Compound X'
_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             2009-03-20T18:59:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                83.9210(10)
_cell_angle_beta                 87.1790(10)
_cell_angle_gamma                76.5470(10)
_cell_formula_units_Z            2
_cell_length_a                   15.1965(2)
_cell_length_b                   15.5331(2)
_cell_length_c                   19.7826(3)
_cell_measurement_reflns_used    54902
_cell_measurement_temperature    173.0(10)
_cell_volume                     4514.53(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0171348
_diffrn_orient_matrix_UB_12      0.0029663
_diffrn_orient_matrix_UB_13      0.0492989
_diffrn_orient_matrix_UB_21      -0.0615623
_diffrn_orient_matrix_UB_22      -0.0079793
_diffrn_orient_matrix_UB_23      -0.0092845
_diffrn_orient_matrix_UB_31      0.022304
_diffrn_orient_matrix_UB_32      -0.065963
_diffrn_orient_matrix_UB_33      0.0083259
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.064
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16860
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    3.651
_exptl_absorpt_correction_T_max  0.6118
_exptl_absorpt_correction_T_min  0.3229
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.891
_refine_diff_density_min         -3.081
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1196
_refine_ls_number_reflns         16860
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.766
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1326P)^2^+0.7633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1823
_reflns_number_gt                12801
_reflns_number_total             16860
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4338562
_cod_data_source_file            ic9002109_si_002_5.cif
_cod_data_source_block           (4b_acetone)_(4b_H2O)_2acetone
_cod_database_code               4302331