Bis(homopiperazinium) diaquapentakis(nitrato-κ^2^<i>O</i>,<i>O</i>')lanthanate(III) dinitrate
Fowkes, Adrian; Harrison, William T. A.; Acta Crystallographica Section E 62 (2006) m1301–m1303; doi:10.1107/S1600536806017235

data_2209362
_publ_section_title
;
 Bis(homopiperazinium)
 diaquapentakis(nitrato-\k^2^<i>O</i>,<i>O</i>')lanthanate(III)
 dinitrate
;
_journal_coeditor_code           XU2043
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1301
_journal_page_last               m1303
_journal_paper_doi               10.1107/S1600536806017235
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C5 H14 N2)2 [La (N O3)5 (H2 O)2] (N O3)2'
_chemical_formula_moiety         '2C5 H14 N2 2+, H4 La N5 O17 2-, 2N O3 -'
_chemical_formula_sum            'C10 H32 La N11 O23'
_chemical_formula_weight         813.38
_chemical_name_common
;
Bis(homopiperazinium) diaquapentakis(nitrato-\k^2^O,O')lanthanum(III)
dinitrate
;
_chemical_name_systematic
;
Bis(1,4-diazoniacycloheptane) diaquapentakis(nitrato-\k^2^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   'difmap (O-H) and geom (others)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.7800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2458(5)
_cell_length_b                   12.8660(4)
_cell_length_c                   13.4908(4)
_cell_measurement_reflns_used    9327
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.5
_cell_measurement_theta_min      2.0
_cell_volume                     2880.59(15)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT-Plus
_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 0.99
_diffrn_measured_fraction_theta_max 0.99
_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  0.024
_diffrn_reflns_av_sigmaI/netI    0.028
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16827
_diffrn_reflns_theta_full        32.5
_diffrn_reflns_theta_max         32.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.597
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         5192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.030
_refine_ls_R_factor_gt           0.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0369P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.060
_refine_ls_wR_factor_ref         0.062
_reflns_number_gt                4634
_reflns_number_total             5192
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2043.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2209362
_cod_database_fobs_code          2209362