{6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}methanol-μ-nitrato-dinitratosamarium(III)nickel(II)
Sui, Yan; Zhang, Jin-Hai; Hu, Rong-Hua; Jiang, Run-Qing; Acta Crystallographica Section E 63 (2007) m2256–m2257; doi:10.1107/S1600536807037130

data_2215144
_publ_section_title
{6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}methanol-\m-nitrato-dinitratosamarium(III)nickel(II)
_journal_coeditor_code           HG2269
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2256
_journal_page_last               m2257
_journal_paper_doi               10.1107/S1600536807037130
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni Sm (C18 H18 N2 O4) (N O3)3 (C H4 O)]'
_chemical_formula_moiety         'C19 H22 N5 Ni O14 Sm'
_chemical_formula_sum            'C19 H22 N5 Ni O14 Sm'
_chemical_formula_weight         753.48
_chemical_name_common
;
{6,6'-Dimethoxy-2,2'-[ethane-1,2-
diylbis(nitrilomethylidyne)]diphenolato}(methanol)-\m-nitrato-
diinitratosamarium(III)nickel(II)
;
_chemical_name_systematic
;
{6,6'-dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato-
1\k^4^O^1^,O^1'^,O^6^,O^6'^:2\k^4^O^1^,\
N,N',O^1'^}(methanol-1\kO)-\m-nitrato-1:2\k^2^O:O'-\
dinitrato-1\k^4^O,O'-nickel(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                 91.617(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.604(2)
_cell_length_b                   13.805(3)
_cell_length_c                   20.049(4)
_cell_measurement_reflns_used    6618
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      1.79
_cell_volume                     2657.1(10)
_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_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19575
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    2.974
_exptl_absorpt_correction_T_max  0.5404
_exptl_absorpt_correction_T_min  0.5235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.538
_refine_diff_density_min         -1.028
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         6376
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0827P)^2^+6.7464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                5577
_reflns_number_total             6376
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2269.cif
_cod_data_source_block           I
_cod_original_cell_volume        2657.3(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215144
_cod_database_fobs_code          2215144