Crystal Structure and Solution Fluxionality of Lanthanide Complexes of 2,4,6,-Tris-2-pyridyl-1,3,5-triazine
Raphaël Wietzke; Marinella Mazzanti; Jean-Marc Latour; Jacques Pécaut; Inorganic Chemistry 38 (1999) 3581–3585; doi:10.1021/ic990122w

data_4322164
_publ_section_title
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 Crystal Structure and Solution Fluxionality of Lanthanide Complexes of
 2,4,6,-Tris-2-pyridyl-1,3,5-triazine
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3581
_journal_page_last               3585
_journal_paper_doi               10.1021/ic990122w
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C50 H50 N12 O14 Pr2'
_chemical_formula_weight         1324.84
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                93.01(3)
_cell_angle_beta                 105.534(15)
_cell_angle_gamma                92.57(2)
_cell_formula_units_Z            1
_cell_length_a                   9.369(4)
_cell_length_b                   11.168(4)
_cell_length_c                   12.663(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1272.4(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5853
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.972
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_F_000             664
_refine_diff_density_max         0.922
_refine_diff_density_min         -1.985
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       0.0082(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.023
_refine_ls_goodness_of_fit_obs   1.062
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_restrained_S_obs      1.062
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_obs          0.0516
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0885P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1372
_refine_ls_wR_factor_obs         0.1295
_reflns_number_observed          3493
_reflns_number_total             4165
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990122w_2.cif
_cod_data_source_block           toto
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0885P)^2^+0.0000P] 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^)+(0.0885P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4322164