Structural and Photophysical Properties of Mononuclear and Dinuclear Lanthanide(III) Complexes of Multidentate Podand Ligands Based on Poly(pyrazolyl)borates
Nicola Armaroli; Gianluca Accorsi; Francesco Barigelletti; Samantha M. Couchman; James S. Fleming; Nicholas C. Harden; John C. Jeffery; Karen L. V. Mann; Jon A. McCleverty; Leigh H. Rees; Sarah R. Starling; Michael D. Ward; Inorganic Chemistry 38 (1999) 5769–5776; doi:10.1021/ic990708i

data_4322524
_publ_contact_author
;
    Dr. M. D. Ward,
    School of Chemistry,
    Cantocks Close,
    University of Bristol.
    Bristol. BS8 1TS.
;
_publ_contact_author_email       mike.ward@bristol.ac.uk
_publ_contact_author_fax         '0117 9290509'
_publ_contact_author_phone       '0117 9287655 '
_publ_section_title
;
 Structural and Photophysical Properties of Mononuclear and Dinuclear
 Lanthanide(III) Complexes of Multidentate Podand Ligands Based on
 Poly(pyrazolyl)borates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5769
_journal_page_last               5776
_journal_paper_doi               10.1021/ic990708i
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C55.2 H52.8 B2 Gd2 N24.4 O14.4'
_chemical_formula_weight         1624.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.622(6)
_cell_length_b                   16.622(4)
_cell_length_c                   24.19(5)
_cell_measurement_temperature    173(2)
_cell_volume                     6683(14)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1995)'
_computing_publication_material  'SHELXTL (Sheldrick, 1995)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1995)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1995)'
_diffrn_ambient_temperature      173(2)
_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  0.2547
_diffrn_reflns_av_sigmaI/netI    0.1222
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            21321
_diffrn_reflns_theta_max         19.99
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    2.049
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.732
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       block
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.276
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.139
_refine_ls_goodness_of_fit_obs   1.363
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         3059
_refine_ls_number_restraints     477
_refine_ls_restrained_S_all      1.108
_refine_ls_restrained_S_obs      1.165
_refine_ls_R_factor_all          0.1883
_refine_ls_R_factor_obs          0.1072
_refine_ls_shift/esd_max         -1.560
_refine_ls_shift/esd_mean        0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+359.7444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2559
_refine_ls_wR_factor_obs         0.2016
_reflns_number_observed          1776
_reflns_number_total             3124
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990708i_5.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+359.7444P] 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^)+(0.0351P)^2^+359.7444P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6682(5)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_original_formula_sum        'C55.20 H52.80 B2 Gd2 N24.40 O14.40'
_cod_database_code               4322524