Crystal structure of poly[(μ~3~-4-amino-1,2,5-oxadiazole-3-hydroxamato)thallium(I)]
Safyanova, Inna S.; Bondar, Oksana A.; Pavlishchuk, Anna V.; Omelchenko, Iryna V.; Iskenderov, Turganbay S.; Kalibabchuk, Valentina A.; Acta Crystallographica Section E 76 (2020) 328–331; doi:10.1107/S2056989020001577

data_2243275
_publ_section_title
;
 Crystal structure of
 poly[(\m~3~-4-amino-1,2,5-oxadiazole-3-hydroxamato)thallium(I)]
;
_journal_coeditor_code           WM5530
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              328
_journal_page_last               331
_journal_paper_doi               10.1107/S2056989020001577
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Tl (C3 H3 N4 O3)]'
_chemical_formula_moiety         'C3 H3 N4 O3 Tl'
_chemical_formula_sum            'C3 H3 N4 O3 Tl'
_chemical_formula_weight         347.46
_chemical_name_systematic
;
Poly[(\m~3~-4-amino-1,2,5-oxadiazole-3-hydroxamato)thallium(I)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 95.808(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0731(4)
_cell_length_b                   3.74576(18)
_cell_length_c                   16.9805(6)
_cell_measurement_reflns_used    216
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.2550
_cell_measurement_theta_min      4.3460
_cell_volume                     637.41(5)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>olex2.refine</i> (Bourhis <i>et al.</i>,  2015)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4634
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.993
_exptl_absorpt_coefficient_mu    25.297
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2012)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    3.610
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         6.168
_refine_diff_density_min         -2.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0629P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                1320
_reflns_number_total             1452
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5530sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243275
_shelx_hkl_checksum              14816
_shelx_res_checksum              98613
_cod_database_fobs_code 2243275