Isotypical N,N-dialkylcarbamato lanthanide complexes covering a range of 11 atomic numbers: direct experimental assessment of the lanthanide contraction in trivalent molecular compounds
Abram, Ulrich; Dell’Amico, Daniela Belli; Calderazzo, Fausto; Porta, Cinzia Della; Merigo, Alessandra; Englert, Ulli; Marchetti, Fabio; Chemical Communications  (1999) 2053–; doi:10.1039/a904792a

data_7110623
_publ_section_title
;
 Isotypical N,N-dialkylcarbamato lanthanide complexes covering a range of
 11 atomic numbers: direct experimental assessment of the lanthanide
 contraction in trivalent molecular compounds
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              2053
_journal_paper_doi               10.1039/a904792a
_journal_year                    1999
_chemical_compound_source        'see paper'
_chemical_formula_sum            'C100 H194 N12 Nd4 O24'
_chemical_formula_weight         2525.69
_chemical_name_common
; 
Dodecakis(N,N-diisopropylcarbamato)tetraneodimium(iii) 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.44(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4.00
_cell_length_a                   28.97(1)
_cell_length_b                   20.064(8)
_cell_length_c                   23.549(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    253
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     13059(9)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      253
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \w
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.107
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7909
_diffrn_reflns_theta_max         23.0
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.630
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             5240
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.732
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.896
_refine_ls_goodness_of_fit_obs   1.200
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         7418
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.942
_refine_ls_restrained_S_obs      1.219
_refine_ls_R_factor_all          0.1879
_refine_ls_R_factor_obs          0.0668
_refine_ls_shift/esd_max         -1.517
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0951P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1792
_refine_ls_wR_factor_obs         0.1563
_reflns_number_observed          3686
_reflns_number_total             7430
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            904792asup1.cif
_cod_data_source_block           DB4271093
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0951P)^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^)+(0.0951P)^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 
;
_cod_original_cell_volume        1306(1)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7110623