Poly[[tetrakis(μ~2~-pyrazine <i>N</i>,<i>N</i>'-dioxide-κ^2^<i>O</i>:<i>O</i>')neodymium(III)] tris(perchlorate)]
Quinn-Elmore, Benjamin G.; Buchner, James D.; Beach, Keith B.; Knaust, Jacqueline M.; Acta Crystallographica Section E 66 (2010) m1104–m1105; doi:10.1107/S1600536810031818

data_2228157
_publ_section_title
;
 Poly[[tetrakis(\m~2~-pyrazine
 <i>N</i>,<i>N</i>'-dioxide-\k^2^<i>O</i>:<i>O</i>')neodymium(III)]
 tris(perchlorate)]
;
_journal_coeditor_code           ZL2298
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1104
_journal_page_last               m1105
_journal_paper_doi               10.1107/S1600536810031818
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Nd (C4 H4 N2 O2)4] (Cl O4)3'
_chemical_formula_moiety         'C16 H16 N8 Nd O8 3+, 3(Cl O4 -)'
_chemical_formula_sum            'C16 H16 Cl3 N8 Nd O20'
_chemical_formula_weight         890.96
_chemical_name_systematic
;
Poly[[tetrakis(\m~2~-pyrazine
<i>N</i>,<i>N</i>'-dioxide-\k^2^<i>O</i>:<i>O</i>')neodymium(III)]
tris(perchlorate)]
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.3804(4)
_cell_length_b                   15.3804(4)
_cell_length_c                   22.9843(12)
_cell_measurement_reflns_used    15053
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5215
_cell_measurement_theta_min      2.578
_cell_volume                     5437.1(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'X-SEED (Barbour, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0100
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            30711
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    2.315
_exptl_absorpt_correction_T_max  0.659
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Rose
_exptl_crystal_density_diffrn    2.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3512
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.267
_refine_diff_density_min         -1.946
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0535P)^2^+38.3560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                1842
_reflns_number_total             2086
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2298.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               2228157
_cod_database_fobs_code          2228157