Hydrothermal synthesis and solid-state structures of polynuclear technetium iodide compounds
William M. Kerlin; Frederic Poineau; Paul M. Forster; Kenneth R. Czerwinski; Alfred P. Sattelberger; Inorganica Chimica Acta 424 (2015) 329–335; doi:

data_1518979
_publ_section_title
;
 Hydrothermal synthesis and solid-state structures of polynuclear
 technetium iodide compounds
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              329
_journal_page_last               335
_journal_volume                  424
_journal_year                    2015
_chemical_formula_moiety         'C8 H12 I O8 Tc2'
_chemical_formula_sum            'C8 H12 I O8 Tc2'
_chemical_formula_weight         560.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 110.9540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1994(6)
_cell_length_b                   14.5851(13)
_cell_length_c                   7.1586(6)
_cell_measurement_reflns_used    1021
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.567
_cell_measurement_theta_min      2.793
_cell_volume                     701.97(10)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  NA
_diffrn_measurement_method       NA
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4112
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.567
_diffrn_reflns_theta_min         2.793
_diffrn_source                   NA
_exptl_absorpt_coefficient_mu    4.197
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1 (Bruker,2012)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.645
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0167
_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^)+(0.0234P)^2^+0.7393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0419
_refine_ls_wR_factor_ref         0.0425
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                964
_reflns_number_total             1021
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2015-424-329-335-1.cif
_cod_data_source_block           BK_0611B_3_0m_a
_cod_database_code               1518979
_shelxl_version_number           2013-4
_shelx_res_checksum              29112
_shelx_hkl_checksum              2977