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_7110624
_publ_section_title
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 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_formula_moiety         'Gd4 (O2 C N i-Pr2)12 '
_chemical_formula_sum            'C84 H168 Gd4 N12 O24'
_chemical_formula_weight         1179.65
_chemical_name_systematic
; 
Dodecakis(N,N-diisopropylcarbamato)tetragadolinium(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     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.52(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.041(8)
_cell_length_b                   19.676(2)
_cell_length_c                   23.170(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203
_cell_measurement_theta_max      13.64
_cell_measurement_theta_min      7.77
_cell_volume                     12625(6)
_computing_cell_refinement       cad4
_computing_data_collection       cad4
_computing_data_reduction        cad4,sdp
_computing_molecular_graphics    SCHAKAL,ZORTEP
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       cad4
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a '
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            11961
_diffrn_reflns_theta_max         30.98
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        16.6
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.132
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   difabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_description       plate
_exptl_crystal_F_000             4816
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.071
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.056
_refine_ls_goodness_of_fit_obs   1.267
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         11367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_restrained_S_obs      1.267
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_obs          0.0489
_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^)+(0.0663P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1332
_refine_ls_wR_factor_obs         0.1209
_reflns_number_observed          6713
_reflns_number_total             11367
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            904792asup1.cif
_cod_data_source_block           squeeze
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0663P)^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^)+(0.0663P)^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_original_cell_volume        12624
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7110624