Crystal structure of tris[bis(pentamethylene)urea]trinitrato-lanthanum (III), La(NO~3~)~3~[(C~5~H~10~N)~2~CO]~3~
R. Artali; G. Beretta; D. M. Arújo Melo; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 457–459; doi:

data_8101821
_publ_section_title
;
Crystal structure of tris[bis(pentamethylene)urea]trinitrato-lanthanum
(III), La(NO~3~)~3~[(C~5~H~10~N)~2~CO]~3~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              457
_journal_page_last               459
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'C33 H60 La1 N9 O12'
_chemical_formula_sum            'C33 H60 La N9 O12'
_chemical_formula_weight         913.81
_chemical_name_systematic
;
tris[bis(penthamethylene)urea]trinitrato-lanthanum(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2005-06-23T07:40:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.13(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.158(3)
_cell_length_b                   21.971(5)
_cell_length_c                   19.301(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     4177.3(17)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_device_type  '\k-geometry diffractometer'
_diffrn_measurement_method       omega/2theta
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           mok\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            6032
_diffrn_reflns_theta_full        21.98
_diffrn_reflns_theta_max         21.98
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.09
_exptl_absorpt_correction_T_max  0.8967
_exptl_absorpt_correction_T_min  0.3631
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.727
_refine_ls_extinction_coef       0.0044(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         5120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+21.1548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                4009
_reflns_number_total             5120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1587.cff
_cod_data_source_block           la_BPMU
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_database_code               8101821