(Nitrato-κ^2^<i>O</i>,<i>O</i>')bis(triethanolamine-κ^4^<i>N</i>,<i>O</i>,<i>O</i>',<i>O</i>'')lanthanum(III) dinitrate
Fowkes, Adrian; Harrison, William T. A.; Acta Crystallographica Section C 62 (2006) m232–m233; doi:10.1107/S0108270106011826

data_2015351
_publ_section_title
;(Nitrato-\k^2^<i>O</i>,<i>O</i>')bis(triethanolamine-\k^4^<i>N</i>,<i>O</i>,<i>O</i>',<i>O</i>'')lanthanum(III)
 dinitrate
;
_journal_coeditor_code           FG3009
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m232
_journal_page_last               m233
_journal_paper_doi               10.1107/S0108270106011826
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[La (N O3) (C6 H15 N O3)2] (N O3)2'
_chemical_formula_moiety         'C12 H30 La N3 O9 2+, 2N O3 -'
_chemical_formula_sum            'C12 H30 La N5 O15'
_chemical_formula_weight         623.32
_chemical_name_systematic
;(Nitrato-\k^2^O,O')bis(triethanolamine-\k^4^N,O,O',O'')lanthanum(III)
 dinitrate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.0900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6451(4)
_cell_length_b                   14.7287(6)
_cell_length_c                   14.2679(6)
_cell_measurement_reflns_used    6459
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.46
_cell_measurement_theta_min      2.31
_cell_volume                     2326.23(16)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11819
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.916
_exptl_absorpt_correction_T_max  0.689
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.097
_refine_diff_density_min         -0.505
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         4186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+0.0997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                3722
_reflns_number_total             4186
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3009.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        2326.22(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2015351