{μ-6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}-μ-nitrato-dinitratoterbium(III)zinc(II)
Chen, Jing-Rong; Sui, Yan; Chen, Li; Wen, Ji-Wu; Yin, Li-Yang; Acta Crystallographica Section E 64 (2008) m562–m563; doi:10.1107/S1600536808006958

data_2217850
_publ_section_title
{\m-6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}-\m-nitrato-dinitratoterbium(III)zinc(II)
_journal_coeditor_code           AT2549
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m562
_journal_page_last               m563
_journal_paper_doi               10.1107/S1600536808006958
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
;
[Tb Zn (C18 H18 N2 O4) (N O3)3]
;
_chemical_formula_moiety         'C18 H18 N5 O13 Tb Zn'
_chemical_formula_sum            'C18 H18 N5 O13 Tb Zn'
_chemical_formula_weight         736.66
_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'^}-\m-nitrato-1:2\k^2^<i>O</i>:<i>O</i>'-
dinitrato-1\k^4^<i>O</i>,<i>O</i>'-terbium(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                 99.6180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6818(4)
_cell_length_b                   16.5022(6)
_cell_length_c                   14.9546(6)
_cell_measurement_reflns_used    8984
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.85
_cell_volume                     2599.04(17)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'APEX2 (Bruker, 2004)'
_computing_molecular_graphics    'APEX2 (Bruker, 2004)'
_computing_publication_material
'APEX2 (Bruker, 2004) and publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15507
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    3.693
_exptl_absorpt_correction_T_max  0.6656
_exptl_absorpt_correction_T_min  0.3753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.519
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4431
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0234
_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^)+(0.0440P)^2^+0.9659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                3722
_reflns_number_total             4431
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2549.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               2217850
_cod_database_fobs_code          2217850