A cyclic I10 2− anion in the layered crystal structure of theophyllinium pentaiodide, C7H9I5N4O2
Reiss, Guido J.; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 737–739; doi:10.1515/ncrs-2019-0082

data_8105835
_publ_section_title
;
 A cyclic I10 2&#x2212; anion in the layered crystal structure of
 theophyllinium pentaiodide, C7H9I5N4O2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              737
_journal_page_last               739
_journal_paper_doi               10.1515/ncrs-2019-0082
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C7 H9 N4 O2, I3, I2'
_chemical_formula_sum            'C7 H9 I5 N4 O2'
_chemical_formula_weight         815.68
_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   mixed
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 100.8436(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.46793(10)
_cell_length_b                   11.58276(12)
_cell_length_c                   16.41497(18)
_cell_measurement_reflns_used    39048
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      34.8442
_cell_measurement_theta_min      3.2386
_cell_volume                     1768.00(3)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
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_computing_molecular_graphics    'Diamond 4.5'
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_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur- EOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52671
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        28.498
_diffrn_reflns_theta_max         28.498
_diffrn_reflns_theta_min         3.245
_exptl_absorpt_coefficient_mu    8.796
_exptl_absorpt_correction_T_max  0.301
_exptl_absorpt_correction_T_min  0.122
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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_exptl_crystal_colour            'black shiny'
_exptl_crystal_density_diffrn    3.064
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.3394
_exptl_crystal_size_mid          0.2709
_exptl_crystal_size_min          0.2077
_refine_diff_density_max         3.631
_refine_diff_density_min         -2.153
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.00075(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.399
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         4465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.399
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0200P)^2^+6.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0728
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4173
_reflns_number_total             4465
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0082_suppl.cif
_cod_data_source_block           exp_1430_tesst
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8105835
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              11059
_shelx_hkl_checksum              48293