Di-μ-acetato-bis[triaquabis(thiocyanato-κ<i>N</i>)(pyridine <i>N</i>-oxide-κ<i>O</i>)neodymium(III)]
Zhang, Shi-Guo; Shi, Jing-Min; Acta Crystallographica Section E 63 (2007) m1763–m1763; doi:10.1107/S1600536807025457

data_2213977
_publ_section_title
;
 Di-\m-acetato-bis[triaquabis(thiocyanato-\k<i>N</i>)(pyridine
 <i>N</i>-oxide-\k<i>O</i>)neodymium(III)]
;
_journal_coeditor_code           SJ2319
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1763
_journal_page_last               m1763
_journal_paper_doi               10.1107/S1600536807025457
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Nd2 (C2 H3 O2)2 (N C S)4 (C5 H5 N O)2 (H2 O)6]'
_chemical_formula_moiety         'C18 H28 N6 Nd2 O12 S4'
_chemical_formula_sum            'C18 H28 N6 Nd2 O12 S4'
_chemical_formula_weight         937.18
_chemical_name_systematic
;
Di-\m-acetato-bis[triaquabis(thiocyanato-\kN)(pyridine
N-oxide-\kO)neodymium(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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.813(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1588(15)
_cell_length_b                   16.185(3)
_cell_length_c                   11.3892(18)
_cell_measurement_reflns_used    3146
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.813
_cell_measurement_theta_min      2.224
_cell_volume                     1646.2(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL  (Bruker, 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD 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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6827
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.433
_exptl_absorpt_correction_T_max  0.8205
_exptl_absorpt_correction_T_min  0.2494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.392
_refine_diff_density_min         -0.950
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2900
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0303P)^2^+1.869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                2545
_reflns_number_total             2900
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2319.cif
_cod_data_source_block           I
_cod_original_cell_volume        1646.3(5)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               2213977
_cod_database_fobs_code          2213977