Theoretical and experimental studies of the protonated terpyridine cation. Ab initio quantum mechanics calculations, and crystal structures of two different ion pairs formed between protonated terpyridine cations and nitratolanthanate(III) anions †
Drew, Michael G. B.; Hudson, Michael J.; Iveson, Peter B.; Russell, Mark L.; Liljenzin, Jan-Olov; Sklberg, Mats; Spjuth, Lena; Madic, Charles; Journal of the Chemical Society, Dalton Transactions  (1998) 2973–; doi:10.1039/a802458h

data_7028136
_publ_section_title
;
 Theoretical and experimental studies of the protonated terpyridine
 cation. Ab initio quantum mechanics calculations, and crystal structures
 of two different ion pairs formed between protonated terpyridine cations
 and nitratolanthanate(III) anions&#x200A;&#x2020;
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2973
_journal_paper_doi               10.1039/a802458h
_journal_year                    1998
_chemical_formula_sum            'C45 H39 La2 N21 O39'
_chemical_formula_weight         1775.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 104.763(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.826(9)
_cell_length_b                   30.00(3)
_cell_length_c                   11.140(14)
_cell_measurement_temperature    293(2)
_cell_volume                     3499(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8751
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    1.316
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1764
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.41(3)
_refine_ls_extinction_coef       0.0099(9)
_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_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         8570
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1054P)^2^+37.1719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.1901
_reflns_number_gt                8092
_reflns_number_total             8570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            h802458sup1.cif
_cod_data_source_block           xabs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1054P)^2^+37.1719P] 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^)+(0.1054P)^2^+37.1719P] 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        3498(6)
_cod_database_code               7028136