{μ~2~-6,6'-Dimethoxy-2,2'-[butane-1,4-diylbis(nitrilomethylidyne)]diphenolato}trinitratocopper(II)neodymium(III)
Xing, Jing-Chun; Cui, Xiao-Guang; Zhang, Bing; Li, Wen-Zhi; Acta Crystallographica Section E 66 (2010) m1423–; doi:10.1107/S1600536810040833

data_2227790
_publ_section_title
;
 {\m~2~-6,6'-Dimethoxy-2,2'-[butane-1,4-diylbis(nitrilomethylidyne)]diphenolato}trinitratocopper(II)neodymium(III)
;
_journal_coeditor_code           LH5135
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1423
_journal_paper_doi               10.1107/S1600536810040833
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu Nd (C20 H22 N2 O4) (N O3)3]'
_chemical_formula_moiety         'C20 H22 Cu N5 Nd O13'
_chemical_formula_sum            'C20 H22 Cu N5 Nd O13'
_chemical_formula_weight         748.21
_chemical_name_systematic
;
{\m~2~-6,6'-Dimethoxy-2,2'-[butane-1,4-diylbis(nitrilomethylidyne)]diphenolato}\
trinitratocopper(II)neodymium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.729(2)
_cell_length_b                   14.850(3)
_cell_length_c                   15.063(3)
_cell_measurement_reflns_used    17594
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      3.07
_cell_volume                     2576.7(9)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24553
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.894
_exptl_absorpt_correction_T_max  0.7047
_exptl_absorpt_correction_T_min  0.5685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>ABSCOR</i>;Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.319
_refine_diff_density_min         -1.788
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0577P)^2^+4.6815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                4644
_reflns_number_total             5867
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5135.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2227790
_cod_database_fobs_code          2227790