Ln(III) complexes of a bis(5-(pyridine-2-yl)-1,2,4-triazol-3-yl)methane ligand: synthesis, structure and fluorescent properties.
Gusev, Alexey N.; Hasegawa, Miki; Nishchymenko, Galyna A.; Shul'gin, Victor F.; Meshkova, Svetlana B.; Doga, Pavel; Linert, Wolfgang; Dalton transactions (Cambridge, England : 2003) 42 (2013) 6936–6943; doi:10.1039/c3dt50297j

data_7022926
_publ_section_title
;
 Ln(III) complexes of a bis(5-(pyridine-2-yl)-1,2,4-triazol-3-yl)methane
 ligand: synthesis, structure and fluorescent properties.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6936
_journal_page_last               6943
_journal_paper_doi               10.1039/c3dt50297j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C30 H28 N16 Nd O7'
_chemical_formula_weight         868.92
_chemical_name_common
;
Aqua(1,1-Bis(5-(pyridine-2-yl)-1,2,4-triazole-3-
yl)methanote(1-)) (1,1-Bis(5-(pyridine-2-yl)-1,2,4-triazole-3-
yl)methanote(2-))neodimium(iii)
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 93.9660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.5441(3)
_cell_length_b                   23.7400(6)
_cell_length_c                   27.0161(6)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      30.33
_cell_measurement_theta_min      2.15
_cell_volume                     7386.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(1)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            31724
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.473
_exptl_absorpt_correction_T_max  0.8203
_exptl_absorpt_correction_T_min  0.5262
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.425
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         9766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0850P)^2^+30.4167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1374
_reflns_number_gt                8235
_reflns_number_total             9766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50297j.txt
_cod_data_source_block           shul42
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7022926