Tetramethylammonium hexanitratolanthanate(III) methanol solvate
Chesman, Anthony S. R.; Turner, David R.; Deacon, Glen B.; Batten, Stuart R.; Acta Crystallographica Section E 62 (2006) m1942–m1943; doi:10.1107/S1600536806028480

data_2209812
_publ_section_title
;
 Tetramethylammonium hexanitratolanthanate(III) methanol solvate
;
_journal_coeditor_code           CS2013
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1942
_journal_page_last               m1943
_journal_paper_doi               10.1107/S1600536806028480
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C4 H12 N) '[La1 (N1 O3)6], C1 H4 O1''
_chemical_formula_moiety         '3C4 H12 N +, La1 N6 O18, C1 H4 O1'
_chemical_formula_sum            'C13 H40 La N9 O19'
_chemical_formula_weight         765.45
_chemical_name_common            '[Me4N]3[La(NO3)6].MeOH'
_chemical_name_systematic
;
Tetramethylammonium hexanitratolanthanate(III) methanol solvate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.379(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7169(2)
_cell_length_b                   19.0510(4)
_cell_length_c                   17.6572(5)
_cell_measurement_reflns_used    6676
_cell_measurement_temperature    123.0(10)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.57
_cell_volume                     3262.96(14)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO--SMN
_computing_molecular_graphics    'X-SEED (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \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  0.0961
_diffrn_reflns_av_sigmaI/netI    0.0841
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28586
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  0.9594
_exptl_absorpt_correction_T_min  0.7875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.43
_refine_diff_density_min         -1.21
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         7499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1453
_reflns_number_gt                5216
_reflns_number_total             7499
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cs2013.cif
_cod_data_source_block           I
_cod_original_cell_volume        3262.96(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C13 H40 La1 N9 O19'
_cod_database_code               2209812
_cod_database_fobs_code          2209812