TlPO~3~ and its comparison with isotypic RbPO~3~ and CsPO~3~
Weil, Matthias; Acta Crystallographica Section E 76 (2020) 1482–1485; doi:10.1107/S2056989020011238

data_2243551
_publ_section_title
;
 TlPO~3~ and its comparison with isotypic RbPO~3~ and CsPO~3~
;
_journal_coeditor_code           HB7938
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1482
_journal_page_last               1485
_journal_paper_doi               10.1107/S2056989020011238
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'Tl P O3'
_chemical_formula_moiety         'Tl P O3'
_chemical_formula_sum            'O3 P Tl'
_chemical_formula_weight         283.34
_chemical_name_systematic
;
Thallium(I) <i>catena</i>-polyphosphate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 96.727(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2315(12)
_cell_length_b                   4.2432(7)
_cell_length_c                   6.30390(10)
_cell_measurement_reflns_used    2009
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.215
_cell_measurement_theta_min      3.355
_cell_volume                     324.92(6)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX-3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
ATOMS (Dowty, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution    'isomorphous replacement'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6570
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.616
_diffrn_reflns_theta_min         3.354
_diffrn_source                   'fine-sealed tube'
_exptl_absorpt_coefficient_mu    49.990
_exptl_absorpt_correction_T_max  0.5357
_exptl_absorpt_correction_T_min  0.1101
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>HABITUS</i>; Herrendorf, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.792
_exptl_crystal_description       plate
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.846
_refine_diff_density_min         -1.641
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         1189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0219P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0540
_reflns_number_gt                912
_reflns_number_total             1189
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7938sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243551
_shelx_hkl_checksum              69341
_shelx_res_checksum              27654
_cod_database_fobs_code 2243551