[μ~2~-<i>N</i>,<i>N</i>'-Bis(2-oxy-3-ethoxybenzylidene)propane-1,2-diamine](methanol)trinitratocopper(II)lutetium(III)
Sui, Yan; Hu, Rong-Hua; Peng, Jia-Long; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m2120–m2121; doi:10.1107/S1600536807032916

data_2214582
_publ_section_title
'[\m~2~-<i>N</i>,<i>N</i>'-Bis(2-oxy-3-ethoxybenzylidene)propane-1,2-diamine](methanol)trinitratocopper(II)lutetium(III)'
_journal_coeditor_code           CI2404
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2120
_journal_page_last               m2121
_journal_paper_doi               10.1107/S1600536807032916
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu Lu (C21 H22 N2 O4) (C H4 O) (N O3)3]'
_chemical_formula_moiety         '[Cu Lu (C21 H22 N2 O4) (C H4 O) (N O3)3]'
_chemical_formula_sum            'C22 H28 Cu Lu N5 O14'
_chemical_formula_weight         825.00
_chemical_name_systematic
;
[\m~2~-N,N'-Bis(2-oxy-3-ethoxybenzylidene)ethylene-1,2-diamine]
(methanol)tris(nitrato)copper(II)lutetium(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                 93.1260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1795(5)
_cell_length_b                   20.4070(10)
_cell_length_c                   15.7058(9)
_cell_measurement_reflns_used    4544
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.2
_cell_measurement_theta_min      2.4
_cell_volume                     2937.7(3)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0684
_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            21167
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.140
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.197
_refine_diff_density_min         -1.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         6636
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0590
_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^)+(0.1059P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.1962
_reflns_number_gt                3788
_reflns_number_total             6636
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2404.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214582
_cod_database_fobs_code          2214582