{μ-6,6'-Dimethoxy-2,2'-[propane-1,3-diylbis(nitrilomethanylylidene)]diphenolato}dimethanoltrinitratosamarium(III)zinc(II) methanol disolvate
Liu, Fei; Zhang, Fang; Acta Crystallographica Section E 67 (2011) m525–; doi:10.1107/S1600536811007641

data_2230208
_publ_section_title
;
 {\m-6,6'-Dimethoxy-2,2'-[propane-1,3-diylbis(nitrilomethanylylidene)]diphenolato}dimethanoltrinitratosamarium(III)zinc(II)
 methanol disolvate
;
_journal_coeditor_code           ZS2088
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m525
_journal_paper_doi               10.1107/S1600536811007641
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Sm Zn (C19 H20 N2 O4) (N O3)3 (C H4 O)2], 2C H4 O'
_chemical_formula_moiety         'C21 H28 N5 O15 Sm Zn, 2(C H4 O)'
_chemical_formula_sum            'C23 H36 N5 O17 Sm Zn'
_chemical_formula_weight         870.29
_chemical_name_systematic
;
{\m-6,6'-Dimethoxy-2,2'-[propane-1,3-
diylbis(nitrilomethanylylidene)]diphenolato}dimethanoltrinitrato
samarium(III)zinc(II) methanol disolvate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.9990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1050(8)
_cell_length_b                   11.1190(7)
_cell_length_c                   22.3240(13)
_cell_measurement_reflns_used    26435
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      3.0
_cell_volume                     3252.4(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rolling anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23458
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         3.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.607
_exptl_absorpt_correction_T_max  0.5734
_exptl_absorpt_correction_T_min  0.4892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.919
_refine_diff_density_min         -1.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.459
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5833
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.434
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0701
_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^)+(0.0000P)^2^+11.1281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                4835
_reflns_number_total             5833
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2088.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230208
_cod_database_fobs_code          2230208