Poly[[tetrakis(μ~2~-pyrazine <i>N</i>,<i>N</i>'-dioxide-κ^2^<i>O</i>:<i>O</i>')erbium(III)] tris(perchlorate)]
Buchner, James D.; Quinn-Elmore, Benjamin G.; Beach, Keith B.; Knaust, Jacqueline M.; Acta Crystallographica Section E 66 (2010) m1110–m1111; doi:10.1107/S1600536810031843

data_2228160
_publ_section_title
;
 Poly[[tetrakis(\m~2~-pyrazine
 <i>N</i>,<i>N</i>'-dioxide-\k^2^<i>O</i>:<i>O</i>')erbium(III)]
 tris(perchlorate)]
;
_journal_coeditor_code           ZL2301
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1110
_journal_page_last               m1111
_journal_paper_doi               10.1107/S1600536810031843
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Er (C4 H4 N2 O2)4] (Cl O4)3'
_chemical_formula_moiety         'C16 H16 Er1 N8 O8 3+, 3(Cl O4 -)'
_chemical_formula_sum            'C16 H16 Cl3 Er N8 O20'
_chemical_formula_weight         913.98
_chemical_name_systematic
;
Poly[[tetrakis(\m~2~-pyrazine
<i>N</i>,<i>N</i>'-dioxide-\k^2^<i>O</i>:<i>O</i>')erbium(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                   15.1777(4)
_cell_length_b                   15.1777(4)
_cell_length_c                   22.5094(12)
_cell_measurement_reflns_used    13828
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5495
_cell_measurement_theta_min      2.6225
_cell_volume                     5185.3(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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0108
_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            27002
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    3.662
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.725202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.408
_refine_diff_density_min         -1.624
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0554P)^2^+37.1849P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                1775
_reflns_number_total             1997
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2301.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               2228160
_cod_database_fobs_code          2228160