{μ-6,6'-Diethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}trinitratoneodymium(III)copper(II)
Sui, Yan; Fang, Xiao-Niu; Zhou, Xiao-Chun; Luo, Qiu-Yan; Xu, Ya-Ping; Acta Crystallographica Section E 63 (2007) m2087–m2088; doi:10.1107/S1600536807032552

data_2214707
_publ_section_title
{\m-6,6'-Diethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}trinitratoneodymium(III)copper(II)
_journal_coeditor_code           HG2252
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2087
_journal_page_last               m2088
_journal_paper_doi               10.1107/S1600536807032552
_journal_volume                  63
_journal_year                    2007
_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
;
{6,6'-diethoxy-2,2'-[ethane-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'^}trinitrato-1\k^6^<i>O</i>,<i>O</i>'-\
neodymium(III)copper(II))
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6439(16)
_cell_length_b                   13.861(3)
_cell_length_c                   21.135(4)
_cell_measurement_reflns_used    19224
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      1.76
_cell_volume                     2532.2(9)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    APEX2
_computing_publication_material  'APEX2 and publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II 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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19224
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.945
_exptl_absorpt_correction_T_max  0.7942
_exptl_absorpt_correction_T_min  0.5701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.851
_refine_ls_abs_structure_details 'Flack (1983), 2611 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.008(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0252
_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^)+(0.0170P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                4830
_reflns_number_total             6179
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2252.cif
_cod_data_source_block           I
_cod_original_cell_volume        2532.4(8)
_cod_database_code               2214707
_cod_database_fobs_code          2214707