{6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}methanol-μ-nitrato-dinitratopraseodymium(III)zinc(II)
Sui, Yan; Fang, Xiao-Niu; Yuan, Ming-Wen; Acta Crystallographica Section E 63 (2007) m2275–m2276; doi:10.1107/S1600536807037488

data_2214933
_publ_section_title
{6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}methanol-\m-nitrato-dinitratopraseodymium(III)zinc(II)
_journal_coeditor_code           AT2355
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2275
_journal_page_last               m2276
_journal_paper_doi               10.1107/S1600536807037488
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pr Zn (C18 H18 N2 O4) (N O3)3 (C H4 O)]'
_chemical_formula_moiety         'C19 H22 N5 O14 Pr Zn'
_chemical_formula_sum            'C19 H22 N5 O14 Pr Zn'
_chemical_formula_weight         750.70
_chemical_name_common
;
{6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}
(hydroxido)-\m-nitrato-dinitratopraseodymium(III)zinc(II)
;
_chemical_name_systematic
;
{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'^)(methanol-1\kO)-\m-nitrato-1:2\k^2^O:<i>O</i>'-\
dinitrato-1\k^4^O,<i>O</i>'-praseodymium(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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.6290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6011(4)
_cell_length_b                   13.8046(5)
_cell_length_c                   20.0375(7)
_cell_measurement_reflns_used    6083
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      1.79
_cell_volume                     2654.68(17)
_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 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0224
_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            19675
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    2.794
_exptl_absorpt_correction_T_max  0.6793
_exptl_absorpt_correction_T_min  0.4878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.704
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         6372
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0252
_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^)+(0.0512P)^2^+0.717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                5465
_reflns_number_total             6372
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2355.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214933
_cod_database_fobs_code          2214933