Synthesis, Crystal Structures, and Dual Donor Luminescence Sensitization in Novel Terbium Tetracyanoplatinates
Philip A. Smith; Carlos Crawford; Nuquie Beedoe; Zerihun Assefa; Richard E. Sykora; Inorganic Chemistry 51 (2012) 12230–12241; doi:10.1021/ic3013975

data_4331023
_publ_contact_author_address
;University of South Alabama
Department of Chemistry
Chemistry Building, Room 223
Mobile  AL  36688-0002
;
_publ_contact_author_email       rsykora@southalabama.edu
_publ_contact_author_fax         1(251)4607359
_publ_contact_author_name        'Richard E. Sykora'
_publ_contact_author_phone       1(251)4607422
_publ_section_title
;
 Synthesis, Crystal Structures, and Dual Donor Luminescence Sensitization
 in Novel Terbium Tetracyanoplatinates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12230
_journal_page_last               12241
_journal_paper_doi               10.1021/ic3013975
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
;
2(C19 H21 N3 O6 Tb), C4 N4 Pt, 4(H2 O)
;
_chemical_formula_sum            'C42 H50 N10 O16 Pt Tb2'
_chemical_formula_weight         1463.85
_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_creation_method           SHELXL-97
_cell_angle_alpha                92.848(2)
_cell_angle_beta                 92.169(2)
_cell_angle_gamma                118.076(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0947(2)
_cell_length_b                   12.7430(3)
_cell_length_c                   18.6790(3)
_cell_measurement_reflns_used    31479
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.6245
_cell_measurement_theta_min      3.1962
_cell_volume                     2530.82(10)
_computing_cell_refinement
'<i>CrysAlisPro</i> Oxford Diffraction, (2010)'
_computing_data_collection
'<i>CrysAlisPro</i> Oxford Diffraction, (2010)'
_computing_data_reduction
'<i>CrysAlisPro</i> Oxford Diffraction, (2010)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 16.0514
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Excalibur, Eos'
_diffrn_measurement_method       '\w scans'
_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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48688
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    5.597
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.00030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         9604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0223P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0381
_refine_ls_wR_factor_ref         0.0387
_reflns_number_gt                8243
_reflns_number_total             9604
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic3013975_si_001_5.cif
_cod_data_source_block           3
_cod_database_code               4331023