[<i>{μ</i>}-<i>N</i>,<i>N</i>'-Bis(3-ethoxy-2-oxidobenzylidene)propane-1,2-diamine](methanol)trinitratocopper(II)neodymium(III)
Sui, Yan; Hu, Rong-Hua; Peng, Jia-Long; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m2122–m2122; doi:10.1107/S1600536807033247

data_2214583
_publ_section_title
'[<i>{\m</i>}-<i>N</i>,<i>N</i>'-Bis(3-ethoxy-2-oxidobenzylidene)propane-1,2-diamine](methanol)trinitratocopper(II)neodymium(III)'
_journal_coeditor_code           CI2405
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2122
_journal_page_last               m2122
_journal_paper_doi               10.1107/S1600536807033247
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu Nd (C21 H22 N2 O4) (N O3)3 (C H4 O)]'
_chemical_formula_moiety         'C22 H28 Cu N5 Nd O14'
_chemical_formula_sum            'C22 H28 Cu N5 Nd O14'
_chemical_formula_weight         794.27
_chemical_name_systematic
;
({6,6'-diethoxy-2,2'-[propane-1,2-diylbis(nitrilomethylidyne)]diphenolato-
1\k^4^<i>O</i>^1^,<i>O</i>^1'^,<i>O</i>^6^,<i>O</i>^6'^:2\k^4^<i>O</i>^1^,
<i>N</i>,<i>N</i>',<i>O</i>^1'^}(methanol-2\kO)trinitrato-
1\k^6^<i>O</i>,<i>O</i>'-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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.1110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2004(4)
_cell_length_b                   20.5069(8)
_cell_length_c                   15.6901(6)
_cell_measurement_reflns_used    8519
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.2
_cell_volume                     2955.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21321
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.531
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.683
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         6644
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0498P)^2^+17.0691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                5212
_reflns_number_total             6644
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2405.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214583
_cod_database_fobs_code          2214583