Acetone[<i>{μ</i>}-<i>N</i>,<i>N</i>'-bis(3-methoxy-2-oxidobenzylidene)-1,2-propanediamine]trinitratocopper(II)praseodymium(III)
Sun, Wen-Bin; Gao, Ting; Yan, Peng-Fei; Li, Guang-Ming; Hou, Guang-Feng; Acta Crystallographica Section E 63 (2007) m2192–m2192; doi:10.1107/S1600536807034460

data_2214814
_publ_section_title
Acetone[<i>{\m</i>}-<i>N</i>,<i>N</i>'-bis(3-methoxy-2-oxidobenzylidene)-1,2-propanediamine]trinitratocopper(II)praseodymium(III)
_journal_coeditor_code           NG2296
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2192
_journal_page_last               m2192
_journal_paper_doi               10.1107/S1600536807034460
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu Pr (C19 H20 N2 O4) (N O3)3 (C3 H6 O)]'
_chemical_formula_moiety         'C22 H21.73 Cu N5 O14 Pr'
_chemical_formula_sum            'C22 H21.73 Cu N5 O14 Pr'
_chemical_formula_weight         784.64
_chemical_name_systematic
;
(acetone-2\kO){6,6'-dimethoxy-2,2'-[propane-1,2-
diylbis(nitrilomethylidyne)]diphenolato-
1\k^4^O^1^,O^1'^,O^6^,O^6'^:2\k^4^O^1^,N,N',O^1'^}trinitrato-
1\k^6^O,O'-copper(II)neodymium(III)
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.376(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.879(3)
_cell_length_b                   18.887(7)
_cell_length_c                   15.676(5)
_cell_measurement_reflns_used    20972
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.00
_cell_volume                     2912.0(17)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0290
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25560
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.459
_exptl_absorpt_correction_T_max  0.5669
_exptl_absorpt_correction_T_min  0.4473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1555
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.746
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6654
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0596P)^2^+1.9949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                5376
_reflns_number_total             6654
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2296.cif
_cod_data_source_block           I
_cod_original_cell_volume        2912.2(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214814
_cod_database_fobs_code          2214814