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_7012701
_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            'C31 H18 Cl2 F9 Gd N3 O6 S3'
_chemical_formula_weight         1023.81
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.384(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2615(12)
_cell_length_b                   19.677(3)
_cell_length_c                   19.167(4)
_cell_measurement_temperature    173(2)
_cell_volume                     3731.4(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24538
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    2.180
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_type   'Empirical, pseudo-azimuthal scan (SADABS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.153
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         8581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0457P)^2^+3.1345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                5262
_reflns_number_total             8581
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300294b.txt
_cod_data_source_block           cars
_cod_original_cell_volume        3731.3(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7012701