Poly[{μ~10~-[(phosphonomethyl)iminodimethylene]diphosphonato}dithallium(I)]
Gholivand, Khodayar; Farrokhi, Ali Reza; Acta Crystallographica Section E 66 (2010) m873–; doi:10.1107/S1600536809031006

data_2227082
_publ_section_title
;
 Poly[{\m~10~-[(phosphonomethyl)iminodimethylene]diphosphonato}dithallium(I)]
;
_journal_coeditor_code           SU2128
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m873
_journal_paper_doi               10.1107/S1600536809031006
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Tl2 (C3 H10 N O9 P3)]'
_chemical_formula_moiety         'C3 H10 N O9 P3 Tl2'
_chemical_formula_sum            'C3 H10 N O9 P3 Tl2'
_chemical_formula_weight         705.77
_chemical_name_systematic
;
Poly[{\m-[(phosphonomethyl)iminodimethylene]diphosphonato}dithallium(I)]
;
_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                81.4220(10)
_cell_angle_beta                 79.0230(10)
_cell_angle_gamma                68.0850(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9236(6)
_cell_length_b                   8.0932(6)
_cell_length_c                   10.9136(8)
_cell_measurement_reflns_used    266
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     635.06(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6627
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    25.756
_exptl_absorpt_correction_T_max  0.183
_exptl_absorpt_correction_T_min  0.104
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(XPREP; Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.718
_refine_diff_density_min         -1.826
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2744
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0225P)^2^+1.1040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0552
_reflns_number_gt                2437
_reflns_number_total             2744
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2128.cif
_cod_data_source_block           I
_cod_database_code               2227082
_cod_database_fobs_code          2227082