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_4331021
_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         '(C19 H15 N8 O5 Pt Tb), 3.5(H2 O)'
_chemical_formula_sum            'C19 H22 N8 O8.5 Pt Tb'
_chemical_formula_weight         852.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.3306(2)
_cell_length_b                   15.9508(2)
_cell_length_c                   24.4272(4)
_cell_measurement_reflns_used    28904
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.6263
_cell_measurement_theta_min      3.0444
_cell_volume                     5194.05(13)
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            48752
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    8.142
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.31928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.180
_exptl_crystal_description       prism
_exptl_crystal_F_000             3224
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.850
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.340
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.340
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0147P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0432
_refine_ls_wR_factor_ref         0.0442
_reflns_number_gt                4196
_reflns_number_total             4932
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic3013975_si_001_3.cif
_cod_data_source_block           1B
_cod_original_formula_sum        'C19 H22 N8 O8.50 Pt Tb'
_cod_database_code               4331021