Nonaaquaneodymium(III) trichloride bis(1,3,5,7-tetraazatricyclo[3.3.1.1^3,7^]decane tetrahydrate
Trzesowska, Agata; Kruszynski, Rafal; Bartczak, Tadeusz Jan; Zalewicz, Malgorzata; Acta Crystallographica Section E 61 (2005) m625–m628; doi:10.1107/S160053680500615X

data_2205407
_publ_section_title
;
 Nonaaquaneodymium(III) trichloride
 bis(1,3,5,7-tetraazatricyclo[3.3.1.1^3,7^]decane tetrahydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m625
_journal_page_last               m628
_journal_paper_doi               10.1107/S160053680500615X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Nd (H2 O)9] Cl3, 2C6 H12 N4, 4H2 O'
_chemical_formula_moiety         '2C6 H12 N4 +, 3Cl 1-, H18 Nd1 O9 3+, 4H2 O'
_chemical_formula_sum            'C12 H50 Cl3 N8 Nd O13'
_chemical_formula_weight         765.19
_chemical_name_systematic
;
Nonaaquaneodymium(III) trichloride
bis(1,3,5,7-tetraazatricyclo[3.3.1.1^3,7^]decane tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.964(6)
_cell_angle_beta                 76.178(6)
_cell_angle_gamma                80.879(6)
_cell_formula_units_Z            2
_cell_length_a                   9.8155(6)
_cell_length_b                   11.7230(9)
_cell_length_c                   14.0699(12)
_cell_measurement_reflns_used    99
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1551.3(2)
_computing_cell_refinement       'KM-4 Software'
_computing_data_collection       'KM-4 Software (Kuma, 1993)'
_computing_data_reduction
;
Dataproc (Ga\/ldecki et al., 1998)
;
_computing_molecular_graphics
;
XP in SHELXTL/PC (Sheldrick, 1990b)  ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Kuma KM-4'
_diffrn_measurement_method       \w--2\q
_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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7597
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        43.7
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.996
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-RED; Stoe & Cie (1999)
;
_exptl_crystal_colour            'pale violet'
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.765
_refine_diff_density_min         -0.958
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         7179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+1.1931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                6791
_reflns_number_total             7179
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6611.cif
_cod_data_source_block           I
_cod_database_code               2205407
_cod_database_fobs_code          2205407