The structure and spectroscopy of lanthanide(III) complexes with 2,2'-bipyridine-1,1'-dioxide in solution and in the solid state: effects of ionic size and solvent on photophysics, ligand structure and coordination
Huskowska, Ewa; Turowska-Tyrk, Ilona; Legendziewicz, Janina; Riehl, James P.; New Journal of Chemistry 26 (2002) 1461–1467; doi:10.1039/b201846m

data_7050858
_publ_section_title
;
 The structure and spectroscopy of lanthanide(III) complexes with
 2,2'-bipyridine-1,1'-dioxide in solution and in the solid state:
 effects of ionic size and solvent on photophysics, ligand structure
 and coordination
;
_journal_coden_ASTM              NJCHE5
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1461
_journal_page_last               1467
_journal_paper_doi               10.1039/b201846m
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C40 H32 Cl3 N8 Nd O20'
_chemical_formula_weight         1195.33
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.405(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8396(8)
_cell_length_b                   13.5620(8)
_cell_length_c                   23.0193(14)
_cell_measurement_reflns_used    3765
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      4
_cell_volume                     4631.3(5)
_computing_cell_refinement       'Kuma KM4CCD software 1998'
_computing_data_collection       'Kuma KM4CCD software 1998'
_computing_data_reduction        'Kuma KM4CCD software 1998'
_computing_molecular_graphics    'ORTEP-3 1997'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Kuma KM4CCD diffractometer'
_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  0.0350
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_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            26565
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_T_max  0.6980
_exptl_absorpt_correction_T_min  0.6816
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'close to a ball'
_exptl_crystal_F_000             2396
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.322
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.365
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         9072
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.255
_refine_ls_restrained_S_obs      1.368
_refine_ls_R_factor_all          0.0740
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_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0082P)^2^+32.7300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1327
_refine_ls_wR_factor_obs         0.1290
_reflns_number_observed          7354
_reflns_number_total             9072
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b201846m.txt
_cod_data_source_block           NDbpy
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0082P)^2^+32.7300P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0082P)^2^+32.7300P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7050858