<i>catena</i>-Poly[[methanoltrinitratothallium(III)]-μ-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) m677–m679; doi:10.1107/S1600536806007057

data_2208705
_publ_section_title
;
 <i>catena</i>-Poly[[methanoltrinitratothallium(III)]-\m-4,4'-bipyridine
 <i>N</i>,<i>N</i>'-dioxide]
;
_journal_coeditor_code           SG2010
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m677
_journal_page_last               m679
_journal_paper_doi               10.1107/S1600536806007057
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Tl (N O3)3 (C10 H8 N2 O2) (C H4 O)]'
_chemical_formula_moiety         'C11 H11 N5 O12 Tl'
_chemical_formula_sum            'C11 H11 N5 O12 Tl'
_chemical_formula_weight         609.62
_chemical_name_systematic
;catena-Poly[[methanoltrinitratothallium(III)]-\m-4,4'-bipyridine
 N,N'-dioxide]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 93.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.337(3)
_cell_length_b                   8.3370(17)
_cell_length_c                   14.091(3)
_cell_measurement_reflns_used    12558
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     1798.6(6)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12558
_diffrn_reflns_theta_full        27.14
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    9.056
_exptl_absorpt_correction_T_max  0.4445
_exptl_absorpt_correction_T_min  0.4045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.966
_refine_diff_density_min         -2.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0603P)^2^+12.8828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                1795
_reflns_number_total             1975
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2010.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2208705
_cod_database_fobs_code          2208705