A coordination polymer of thallium(III) nitrate with 4,4'-bipyridine <i>N</i>,<i>N</i>'-dioxide
Moitsheki, Lesego J.; Bourne, Susan A.; Nassimbeni, Luigi R.; Acta Crystallographica Section E 62 (2006) m542–m544; doi:10.1107/S1600536806005095

data_2208278
_publ_section_title
;
 A coordination polymer of thallium(III) nitrate with 4,4'-bipyridine
 <i>N</i>,<i>N</i>'-dioxide
;
_journal_coeditor_code           CF6492
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m542
_journal_page_last               m544
_journal_paper_doi               10.1107/S1600536806005095
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Tl2 (N O3)6 (C10 H8 N2 O2)3], 2C H2 Cl2'
_chemical_formula_moiety         'C30 H24 N12 O24 Tl2, 2C H2 Cl2'
_chemical_formula_sum            'C32 H28 Cl4 N12 O24 Tl2'
_chemical_formula_weight         1515.22
_chemical_name_systematic
;
poly[[tris(\m~2~-4,4'-bipyridine N,N'-dioxide)bis[trinitratothallium(III)]]
dichloromethane disolvate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.51(3)
_cell_angle_beta                 79.83(3)
_cell_angle_gamma                78.75(3)
_cell_formula_units_Z            1
_cell_length_a                   8.0425(16)
_cell_length_b                   11.687(2)
_cell_length_c                   13.079(3)
_cell_measurement_reflns_used    35318
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     1186.3(4)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO
_computing_molecular_graphics
'XSEED (Barbour, 2001) and POV-Ray (Persistence of Vision, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35318
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.59
_exptl_absorpt_coefficient_mu    7.107
_exptl_absorpt_correction_T_max  0.5602
_exptl_absorpt_correction_T_min  0.4353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.397
_refine_diff_density_min         -0.711
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0619P)^2^+7.0981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                4847
_reflns_number_total             5387
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6492.cif
_cod_data_source_block           I
_cod_database_code               2208278
_cod_database_fobs_code          2208278