{6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato-1κ^4^<i>O</i>^1^,<i>O</i>^1'^,<i>O</i>^6^,<i>O</i>^6'^:2κ^4^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^}(ethanol-1κ<i>O</i>)-μ-nitrato-1:2κ^2^<i>O</i>:<i>O</i>'-dinitrato-1κ^4^<i>O</i>,<i>O</i>'-samarium(III)zinc(II)
Huang, Qiang; Sui, Yu-Hua; Zhang, Guo-Xiang; Acta Crystallographica Section E 65 (2009) m1161–m1162; doi:10.1107/S1600536809033558

data_2223262
_publ_section_title
{6,6'-Dimethoxy-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'^}(ethanol-1\k<i>O</i>)-\m-nitrato-1:2\k^2^<i>O</i>:<i>O</i>'-dinitrato-1\k^4^<i>O</i>,<i>O</i>'-samarium(III)zinc(II)
_journal_coeditor_code           AT2862
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1161
_journal_page_last               m1162
_journal_paper_doi               10.1107/S1600536809033558
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Sm Zn (C18 H18 N2 O4) (N O3)3 (C2 H6 O)]'
_chemical_formula_moiety         'C20 H24 N5 O14 Sm Zn'
_chemical_formula_sum            'C20 H24 N5 O14 Sm Zn'
_chemical_formula_weight         774.16
_chemical_name_systematic
;
{6,6'-Dimethoxy-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'^}(ethanol-1\k<i>O</i>)-
\m-nitrato-1:2\k^2^<i>O</i>:<i>O</i>'-dinitrato-1\k^4^<i>O</i>,<i>O</i>'-
samarium(III)zinc(II)
;
_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                 91.745(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.975(3)
_cell_length_b                   13.780(4)
_cell_length_c                   19.889(6)
_cell_measurement_reflns_used    5725
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.52
_cell_volume                     2732.6(14)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'APEX2 (Bruker, 2004)'
_computing_publication_material
'APEX2 (Bruker, 2004) and publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16112
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    3.083
_exptl_absorpt_correction_T_max  0.5920
_exptl_absorpt_correction_T_min  0.5012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.696
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         4741
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.045P)^2^+4.1668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                4175
_reflns_number_total             4741
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2862.cif
_cod_data_source_block           I
_cod_original_cell_volume        2732.4(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2223262
_cod_database_fobs_code          2223262