μ-Acetato-diacetato{μ-6,6'-dimethoxy-2,2'-[<i>o</i>-phenylenebis(nitrilomethanylylidene)]diphenolato}gadolinium(III)zinc
Yang, Fan; Li, Guang-Ming; Chen, Peng; Yan, Peng-Fei; Hou, Guang-Feng; Acta Crystallographica Section E 67 (2011) m1185–; doi:10.1107/S160053681102890X

data_2231629
_publ_section_title
;
 \m-Acetato-diacetato{\m-6,6'-dimethoxy-2,2'-[<i>o</i>-phenylenebis(nitrilomethanylylidene)]diphenolato}gadolinium(III)zinc
;
_journal_coeditor_code           NG5198
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1185
_journal_paper_doi               10.1107/S160053681102890X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Gd Zn (C22 H18 N2 O4) (C2 H3 O2)3]'
_chemical_formula_moiety         'C28 H27 Gd N2 O10 Zn'
_chemical_formula_sum            'C28 H27 Gd N2 O10 Zn'
_chemical_formula_weight         774.16
_chemical_name_systematic
;
\m-Acetato-diacetato{\m-6,6'-dimethoxy-2,2'-[<i>o</i>-
phenylenebis(nitrilomethanylylidene)]diphenolato}gadolinium(III)zinc
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.65(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.012(3)
_cell_length_b                   13.581(3)
_cell_length_c                   15.426(3)
_cell_measurement_reflns_used    16409
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.00
_cell_volume                     2852.6(11)
_computing_cell_refinement       'RAPID-AUTO (Rigaku 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\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  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26483
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    3.206
_exptl_absorpt_correction_T_max  0.6807
_exptl_absorpt_correction_T_min  0.6449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.816
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0272P)^2^+1.1216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                4513
_reflns_number_total             6488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ng5198.cif
_cod_data_source_block           I
_cod_original_cell_volume        2852.6(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231629
_cod_database_fobs_code          2231629