{μ-6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}-μ-nitrato-dinitratoholmium(III)zinc(II)
Xiao, Yi-An; Sui, Yan; Yi, Xiu-Guang; Wu, Jian-Hong; Zhang, Li-Ping; Acta Crystallographica Section E 64 (2008) m804–m805; doi:10.1107/S1600536808013743

data_2218302
_publ_section_title
{\m-6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}-\m-nitrato-dinitratoholmium(III)zinc(II)
_journal_coeditor_code           AT2567
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m804
_journal_page_last               m805
_journal_paper_doi               10.1107/S1600536808013743
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ho Zn (C18 H18 N2 O4) (N O3)3]'
_chemical_formula_moiety         'C18 H18 Ho N5 O13 Zn'
_chemical_formula_sum            'C18 H18 Ho N5 O13 Zn'
_chemical_formula_weight         742.67
_chemical_name_systematic
;{\m-6,6'-dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato-
1\k^4^O^1^,<i>O</i>^1'^,<i>O</i>^6^,<i>O</i>^6'^:2\k^4^O^1^,<i>N</i>,<i>N</i>',
<i>O</i>^1'^)-\m-nitrato-1:2\k^2^O:<i>O</i>'-dinitrato-1\k^4^O,<i>O</i>'-
holmium(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                 99.667(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.694(4)
_cell_length_b                   16.481(7)
_cell_length_c                   14.921(6)
_cell_measurement_reflns_used    5632
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.18
_cell_volume                     2592.5(18)
_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, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15217
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    4.027
_exptl_absorpt_correction_T_max  0.6889
_exptl_absorpt_correction_T_min  0.5651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.605
_refine_diff_density_min         -1.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4499
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0558P)^2^+0.1192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                3377
_reflns_number_total             4499
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2567.cif
_cod_data_source_block           I
_cod_original_cell_volume        2592.4(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2218302
_cod_database_fobs_code          2218302