{μ-6,6'-Dimethoxy-2,2'-[butane-1,4-diylbis(nitrilomethanylylidene)]diphenolato}trinitratocopper(II)samarium(III)
Xing, Jing-Chun; Zhang, Bing; Li, Wen-Zhi; Cui, Xiao-Guang; Acta Crystallographica Section E 67 (2011) m1212–; doi:10.1107/S1600536811031138

data_2231786
_publ_section_title
;
 {\m-6,6'-Dimethoxy-2,2'-[butane-1,4-diylbis(nitrilomethanylylidene)]diphenolato}trinitratocopper(II)samarium(III)
;
_journal_coeditor_code           ZS2129
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1212
_journal_paper_doi               10.1107/S1600536811031138
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu Sm (C20 H22 N2 O4) (N O3)3]'
_chemical_formula_moiety         'C20 H22 Cu N5 O13 Sm'
_chemical_formula_sum            'C20 H22 Cu N5 O13 Sm'
_chemical_formula_weight         754.32
_chemical_name_systematic
;
{\m-6,6'-Dimethoxy-2,2'-[butane-1,4-
diylbis(nitrilomethanylylidene)]diphenolato}trinitratocopper(II)samarium(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                 100.73(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.764(2)
_cell_length_b                   14.786(3)
_cell_length_c                   15.004(3)
_cell_measurement_reflns_used    19348
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.09
_cell_volume                     2564.2(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    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID CCD'
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0302
_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            24339
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.173
_exptl_absorpt_correction_T_max  0.6475
_exptl_absorpt_correction_T_min  0.5164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0257
_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^)+(0.0242P)^2^+1.6986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                5046
_reflns_number_total             5855
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2129.cif
_cod_data_source_block           I
_cod_original_cell_volume        2564.3(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231786
_cod_database_fobs_code          2231786