Pyridine-3-carboxamide–telluric acid (1/1)
Fábry, Jan; Acta Crystallographica Section E 74 (2018) 1521–1525; doi:10.1107/S2056989018013579

data_2242657
_publ_section_title
;
 Pyridine-3-carboxamide--telluric acid (1/1)
;
_journal_coeditor_code           EB2012
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1521
_journal_page_last               1525
_journal_paper_doi               10.1107/S2056989018013579
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C6 H6 N2 O1, H6 O6 Te'
_chemical_formula_moiety         '(C6 H6 N2 O1), (H6 O6 Te)'
_chemical_formula_sum            'C6 H12 N2 O7 Te'
_chemical_formula_weight         351.8
_chemical_name_common
;
Nicotinamide--telluric acid (1/1)
;
_chemical_name_systematic
;
Pyridine-3-carboxamide--telluric acid (1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                70.945(4)
_cell_angle_beta                 78.748(4)
_cell_angle_gamma                89.901(4)
_cell_formula_units_Z            2
_cell_length_a                   7.0094(3)
_cell_length_b                   7.5750(3)
_cell_length_c                   10.6149(5)
_cell_measurement_reflns_used    5013
_cell_measurement_temperature    120.0(10)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      3.25
_cell_volume                     521.32(4)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Rigaku OD, 2018)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Rigaku OD, 2018)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
<i>PLATON</i> (Spek, 2009) and <i>DIAMOND</i>
(Brandenburg & Putz, 2005)
;
_computing_publication_material
;
<i>SHELXL</i> (Sheldrick, 2015)
;
_computing_structure_refinement
;
<i>SHELXL</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SIR2014</i> (Burla <i>et al.</i>, 2015)
;
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3567
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.494
_diffrn_reflns_theta_min         2.857
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.879
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro (Rigaku OD, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.241
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.348
_refine_ls_extinction_coef       0.0185(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2408
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0135
_refine_ls_R_factor_gt           0.0122
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0117P)^2^+0.2806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0310
_refine_ls_wR_factor_ref         0.0317
_reflns_number_gt                2254
_reflns_number_total             2408
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            eb2012sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C6 H12 N2 O7 Te1'
_cod_database_code               2242657
_cod_database_fobs_code          2242657
_shelx_hkl_checksum              31433