<i>catena</i>-Poly[neodymium(III)-bis[μ-<i>N</i>-(dimorpholinophosphoryl)benzenesulfonamidato]-sodium(I)-bis[μ-<i>N</i>-(dimorpholinophosphoryl)benzenesulfonamidato]]
Shatrava, Iuliia O.; Sliva, Tatyana Yu.; Ovchynnikov, Vladimir A.; Konovalova, Irina S.; Amirkhanov, Vladimir M.; Acta Crystallographica Section E 66 (2010) m397–m398; doi:10.1107/S1600536810008214

data_2225554
_publ_section_title
;
 <i>catena</i>-Poly[neodymium(III)-bis[\m-<i>N</i>-(dimorpholinophosphoryl)benzenesulfonamidato]-sodium(I)-bis[\m-<i>N</i>-(dimorpholinophosphoryl)benzenesulfonamidato]]
;
_journal_coeditor_code           HB5339
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m397
_journal_page_last               m398
_journal_paper_doi               10.1107/S1600536810008214
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Na Nd (C14 H21 N3 O5 P S)4]'
_chemical_formula_moiety         'C56 H84 N12 Nd O20 P4 S4, Na'
_chemical_formula_sum            'C56 H84 N12 Na Nd O20 P4 S4'
_chemical_formula_weight         1664.72
_chemical_name_systematic
;
<i>catena</i>-Poly[neodymium(III)-bis[\m-<i>N</i>-
(dimorpholinophosphoryl)benzenesulfonamidato]-sodium(I)-bis[\m-<i>N</i>-
(dimorpholinophosphoryl)benzenesulfonamidato]]
;
_space_group_IT_number           218
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            6
_cell_length_a                   22.943(5)
_cell_length_b                   22.943(5)
_cell_length_c                   22.943(5)
_cell_measurement_reflns_used    68542
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.11
_cell_measurement_theta_min      2.81
_cell_volume                     12077(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Oxford Diffraction KM-4 Xcalibur diffractometer with a Sapphire3 detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1133
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            66051
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.81
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            'light violet'
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5154
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.745
_refine_ls_abs_structure_details 'Flack (1983), 2727 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.424
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         5883
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.425
_refine_ls_R_factor_all          0.1517
_refine_ls_R_factor_gt           0.0946
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+27.6297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1779
_reflns_number_gt                3713
_reflns_number_total             5883
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5339.cif
_cod_data_source_block           I
_cod_database_code               2225554
_cod_database_fobs_code          2225554