Bis[2-(2-ethoxyethyl)-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetraethylmalondiamide-<i>O</i>^1^,<i>O</i>^3^]tris(nitrato-<i>O</i>,<i>O</i>')lanthanum(III)
Thuéry, Pierre; Nierlich, Martine; Charbonnel, Marie-Christine; Dognon, Jean-Pierre; Acta Crystallographica Section C 55 (1999) 1434–1436; doi:10.1107/S0108270199008215

data_2008918
_publ_section_title
Bis[2-(2-ethoxyethyl)-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetraethylmalondiamide-<i>O</i>^1^,<i>O</i>^3^]tris(nitrato-<i>O</i>,<i>O</i>')lanthanum(III)
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1434
_journal_page_last               1436
_journal_paper_doi               10.1107/S0108270199008215
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[La (N1 O3)3 (C15 H30 N2 O3)2]'
_chemical_formula_sum            'C30 H60 La N7 O15'
_chemical_formula_weight         897.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.746(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2868(6)
_cell_length_b                   30.877(2)
_cell_length_c                   11.9177(6)
_cell_measurement_reflns_used    17990
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      2.16
_cell_volume                     4148.6(4)
_computing_cell_refinement       'HKL (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD Software (Nonius, 1997)'
_computing_data_reduction        HKL
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measurement_device       'Nonius Kappa-CCD'
_diffrn_measurement_method       '\f rotation scans with 2\% steps'
_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  0.042
_diffrn_reflns_av_sigmaI/netI    0.028
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17990
_diffrn_reflns_theta_max         25.91
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.100
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(MULABS in PLATON; Spek, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.834
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.131
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         5294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.531
_refine_ls_restrained_S_obs      1.060
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          -0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0297P)^2^+10.6890P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.120
_refine_ls_wR_factor_ref         0.076
_reflns_number_gt                4512
_reflns_number_total             5396
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            gs1046.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0297P)^2^+10.6890P] 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^)+(0.0297P)^2^+10.6890P] 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        4149(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008918
_cod_database_fobs_code          2008918