Synthesis, Structural, and Photoluminescence Studies of Gd(terpy)(H2O)(NO3)2M(CN)2 (M = Au, Ag) Complexes: Multiple Emissions from Intra- and Intermolecular Excimers and Exciplexes
Rylee B. Thomas; Philip A. Smith; Ayesha Jaleel; Paul Vogel; Carlos Crawford; Zerihun Assefa; Richard E. Sykora; Inorganic Chemistry 51 (2012) 3399–3408; doi:10.1021/ic2014495

data_4328614
_publ_contact_author_address
;University of South Alabama
Department of Chemistry
Chemistry Building, Room 223
Mobile  AL  36688-0002
;
_publ_contact_author_email       rsykora@jaguar1.usouthal.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, Structural, and Photoluminescence Studies of
 Gd(terpy)(H2O)(NO3)2M(CN)2 (M = Au, Ag) Complexes: Multiple Emissions
 from Intra- and Intermolecular Excimers and Exciplexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3399
_journal_page_last               3408
_journal_paper_doi               10.1021/ic2014495
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C17 H13 Ag Gd N7 O7'
_chemical_formula_sum            'C17 H13 Ag Gd N7 O7'
_chemical_formula_weight         692.46
_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                74.640(2)
_cell_angle_beta                 78.914(2)
_cell_angle_gamma                88.880(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5255(2)
_cell_length_b                   10.0389(3)
_cell_length_c                   15.2144(4)
_cell_measurement_reflns_used    12598
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.6226
_cell_measurement_theta_min      3.3307
_cell_volume                     1087.08(5)
_computing_cell_refinement
'<i>CrysAlisPro</i> Oxford Diffraction (2009)'
_computing_data_collection
'<i>CrysAlisPro</i> Oxford Diffraction (2009)'
_computing_data_reduction
'<i>CrysAlisPro</i> Oxford Diffraction (2009)'
_computing_molecular_graphics    'Sheldrick (2008)'
_computing_structure_refinement  'Sheldrick (2008)'
_computing_structure_solution    '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  'Xcalibur, 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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16718
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    3.979
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.65553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlis
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.116
_exptl_crystal_description       prism
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.00061(17)
_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   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0153
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0364
_refine_ls_wR_factor_ref         0.0367
_reflns_number_gt                3737
_reflns_number_total             4117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2014495_si_002_1.cif
_cod_data_source_block           GdAg
_cod_database_code               4328614