Visible-light sensitisation of near-infrared luminescence from Yb(iii), Nd(iii) and Er(iii) complexes of 3,6-bis(2-pyridyl)tetrazine
Shavaleev, Nail M.; Pope, Simon J. A.; Bell, Zöe R.; Faulkner, Stephen; Ward, Michael D.; Dalton Transactions  (2003) 808–; doi:10.1039/b300294b

data_7012700
_publ_section_title
;
 Visible-light sensitisation of near-infrared luminescence from
 Yb(iii), Nd(iii) and Er(iii) complexes of 3,6-bis(2-pyridyl)tetrazine
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              808
_journal_paper_doi               10.1039/b300294b
_journal_year                    2003
_chemical_formula_sum            'C30.5 H17 Cl F9 N3 O6 S3 Yb'
_chemical_formula_weight         997.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 105.22(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.335(7)
_cell_length_b                   19.431(10)
_cell_length_c                   19.085(11)
_cell_measurement_temperature    173(2)
_cell_volume                     3698(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART Area Detector'
_diffrn_measurement_method       '\w rotation with narrow frames (0.3 degrees)'
_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  0.1887
_diffrn_reflns_av_sigmaI/netI    0.2051
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19988
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    2.861
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   'Empirical, pseudo-azimuthal scan (SADABS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.105
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       0.0017(2)
_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   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6516
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.1728
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0810P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1932
_reflns_number_gt                3069
_reflns_number_total             6516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300294b.txt
_cod_data_source_block           jedis
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C30.50 H17 Cl F9 N3 O6 S3 Yb'
_cod_database_code               7012700