Lanthanide(III) Complexes with a Tetrapyridine Pendant-Armed Macrocyclic Ligand: 1H NMR Structural Determination in Solution, X-ray Diffraction, and Density-Functional Theory Calculations
del C. Fernández-Fernández, M.; Bastida, R.; Macías, A.; Pérez-Lourido, P.; Platas-Iglesias, C.; Valencia, L.; Inorganic Chemistry 45 (2006) 4484–4496; doi:10.1021/ic0603508

data_4332423
_publ_section_title
;
 Lanthanide(III) Complexes with a Tetrapyridine Pendant-Armed Macrocyclic
 Ligand:&#x00A0;1H NMR Structural Determination in Solution, X-ray
 Diffraction, and Density-Functional Theory Calculations
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4484
_journal_page_last               4496
_journal_paper_doi               10.1021/ic0603508
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C42 H46 Er2 N16 O24'
_chemical_formula_weight         1493.47
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.387(4)
_cell_length_b                   19.441(3)
_cell_length_c                   24.101(4)
_cell_measurement_temperature    293(2)
_cell_volume                     10958(3)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_data_reduction        'BRUKER Shelxtl'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  Smart-CCD-1000
_diffrn_measurement_method       'omega 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  0.1490
_diffrn_reflns_av_sigmaI/netI    0.2722
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            52433
_diffrn_reflns_theta_full        28.10
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    3.140
_exptl_absorpt_correction_T_max  0.6018
_exptl_absorpt_correction_T_min  0.5074
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5904
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.686
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.738
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         12997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.738
_refine_ls_R_factor_all          0.1976
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.496
_refine_ls_shift/su_mean         0.088
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0066P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                4735
_reflns_number_total             12997
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0603508sup1.cif
_cod_data_source_block           '[Er(L)][Er(NO3)3(H2O)3].3NO3.3H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Orthorrombic' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4332423