Triaquatris(nitrato-κ^2^<i>O</i>,<i>O</i>')lanthanum(III) 4,4'-bipyridine disolvate
Nai-Gen Li; Rui-Min Tao; Bang-Feng Fu; Acta Crystallographica Section E 63 (2007) m2715–m2716; doi:10.1107/S1600536807049227

data_2215723
_publ_section_title
;
 Triaquatris(nitrato-\k^2^<i>O</i>,<i>O</i>')lanthanum(III)
 4,4'-bipyridine disolvate
;
_journal_coeditor_code           AT2414
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2715
_journal_page_last               m2716
_journal_paper_doi               10.1107/S1600536807049227
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[La (N O3)3 (H2 O)3] , 2C10 H8 N2'
_chemical_formula_moiety         'H6 La N3 O12 , 2C10 H8 N2'
_chemical_formula_sum            'C20 H22 La N7 O12'
_chemical_formula_weight         691.36
_chemical_name_systematic
;
Triaquatris(nitrato-\k^2^O,O')lanthanum(III) 4,4'-bipyridine disolvate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.298(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.970(2)
_cell_length_b                   20.781(2)
_cell_length_c                   16.401(3)
_cell_measurement_reflns_used    12612
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.227
_cell_measurement_theta_min      2.724
_cell_volume                     2654.1(9)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17534
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.684
_exptl_absorpt_correction_T_max  0.6321
_exptl_absorpt_correction_T_min  0.4926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plane
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.437
_refine_ls_extinction_coef       0.0078(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6212
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0284
_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^)+(0.0548P)^2^+0.02P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                5157
_reflns_number_total             6212
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2414.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215723
_cod_database_fobs_code          2215723