[μ-<i>N</i>,<i>N</i>'-Bis(3-methoxy-2-oxidobenzylidene)propane-1,3-diamine]trinitratocopper(II)terbium(III) acetone solvate
Fei, Liu; Fang, Zhang; Acta Crystallographica Section E 64 (2008) m406–m406; doi:10.1107/S1600536808002080

data_2217417
_publ_section_title
;[\m-<i>N</i>,<i>N</i>'-Bis(3-methoxy-2-oxidobenzylidene)propane-1,3-diamine]trinitratocopper(II)terbium(III)
 acetone solvate
;
_journal_coeditor_code           BI2275
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m406
_journal_page_last               m406
_journal_paper_doi               10.1107/S1600536808002080
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu Tb (C19 H20 N2 O4) (N O3)3], C3 H6 O'
_chemical_formula_moiety         'C19 H20 Cu N5 O13 Tb, C3 H6 O'
_chemical_formula_sum            'C22 H26 Cu N5 O14 Tb'
_chemical_formula_weight         806.94
_chemical_name_systematic
;
[\m-<i>N</i>,<i>N</i>'-Bis(3-methoxy-2-oxidobenzylidene)propane-1,3-
diamine]trinitratocopper(II)terbium(III) acetone solvate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                73.079(16)
_cell_angle_beta                 86.67(2)
_cell_angle_gamma                72.33(2)
_cell_formula_units_Z            2
_cell_length_a                   9.388(5)
_cell_length_b                   12.108(6)
_cell_length_c                   13.604(6)
_cell_measurement_reflns_used    11368
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.15
_cell_volume                     1408.8(12)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12171
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.322
_exptl_absorpt_correction_T_max  0.6589
_exptl_absorpt_correction_T_min  0.5694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.503
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         6275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0525P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                5621
_reflns_number_total             6275
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2275.cif
_cod_data_source_block           I
_cod_database_code               2217417
_cod_database_fobs_code          2217417