Studies on lanthanide complexes of the tripodal ligand bis(2-benzimidazolylmethyl)(2-pyridylmethyl)amine. Crystal structures and luminescence properties †
Yang, Xiao-Ping; Su, Cheng-Yong; Kang, Bei-Sheng; Feng, Xiao-Long; Xiao, Wang-Leng; Liu, Han-Qin; Journal of the Chemical Society, Dalton Transactions  (2000) 3253–; doi:10.1039/b003566l

data_7009780
_publ_section_title
;
 Studies on lanthanide complexes of the tripodal ligand
 bis(2-benzimidazolylmethyl)(2-pyridylmethyl)amine. Crystal structures
 and luminescence properties&#x200A;&#x2020;
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3253
_journal_paper_doi               10.1039/b003566l
_journal_year                    2000
_chemical_formula_sum            'C24 H28 Cl3 N6 O2 Sm'
_chemical_formula_weight         689.22
_chemical_name_systematic
; 
 ? 
;
_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                 100.19
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6120(10)
_cell_length_b                   10.9130(10)
_cell_length_c                   21.5700(10)
_cell_measurement_reflns_used    CCD
_cell_measurement_temperature    293(2)
_cell_volume                     2690.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker CCD'
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15624
_diffrn_reflns_theta_full        27.07
_diffrn_reflns_theta_max         27.07
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    2.514
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.3662
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Yellowish
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    'geom except those of O atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5870
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0241
_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^)+(0.0212P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0513
_reflns_number_gt                4666
_reflns_number_total             5870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003566l.txt
_cod_data_source_block           Compd3
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7009780