1H NMR in Solution and Solid State Structural Study of Lanthanide(III) Cryptates
C. Platas; F. Avecilla; A. de Blas; C. F. G. C. Geraldes; T. Rodríguez-Blas; H. Adams; J. Mahía; Inorganic Chemistry 38 (1999) 3190–3199; doi:10.1021/ic981314e

data_4322104
_publ_section_title
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 1H NMR in Solution and Solid State Structural Study of Lanthanide(III)
 Cryptates
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3190
_journal_page_last               3199
_journal_paper_doi               10.1021/ic981314e
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C45 H45 N15 O25 Y2'
_chemical_formula_weight         1373.78
_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                66.07(2)
_cell_angle_beta                 79.838(12)
_cell_angle_gamma                81.616(14)
_cell_formula_units_Z            2
_cell_length_a                   12.723(2)
_cell_length_b                   14.047(3)
_cell_length_c                   16.943(3)
_cell_measurement_temperature    570(2)
_cell_volume                     2715.1(10)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      570(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  0.0817
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11546
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    2.229
_exptl_absorpt_correction_T_max  0.5327
_exptl_absorpt_correction_T_min  0.3136
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       Blocklike
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.940
_refine_diff_density_min         -1.778
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.047
_refine_ls_goodness_of_fit_obs   1.065
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         9097
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.049
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_obs          0.0890
_refine_ls_shift/esd_max         0.041
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1317P)^2^+27.8373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2618
_refine_ls_wR_factor_obs         0.2333
_reflns_number_observed          7092
_reflns_number_total             9102
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981314e_4.cif
_cod_data_source_block           compound16
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1317P)^2^+27.8373P] 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^)+(0.1317P)^2^+27.8373P] 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        2715.0(9)
_cod_database_code               4322104