Crystallographic insights into (ImHR)<sub>2</sub>[TcBr<sub>6</sub>] (Im = imidazole, R = H, Me, Et): non-covalent interactions and mass spectrometry.
Novikov, Anton P.; Volkov, Mikhail A.; Grigoriev, Mikhail S.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 3990–3999; doi:10.1039/d5dt03046c

data_7720152
_publ_section_title
;
 Crystallographic insights into (ImHR)<sub>2</sub>[TcBr<sub>6</sub>] (Im =
 imidazole, R = H, Me, Et): non-covalent interactions and mass
 spectrometry.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3990
_journal_page_last               3999
_journal_paper_doi               10.1039/d5dt03046c
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'Br6 Tc, 2(C3 H5 N2)'
_chemical_formula_sum            'C6 H10 Br6 N4 Tc'
_chemical_formula_weight         715.64
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-07-07
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-12-02 deposited with the CCDC.	2026-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.133(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.7038(5)
_cell_length_b                   8.3595(5)
_cell_length_c                   12.6218(8)
_cell_measurement_reflns_used    2870
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.767
_cell_measurement_theta_min      2.932
_cell_volume                     804.67(9)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
'Bruker KAPPA APEX II area-detector diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8718
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.988
_diffrn_reflns_theta_min         4.120
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    15.776
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0924 before and 0.0425 after correction.
The Ratio of minimum to maximum transmission is 0.6748.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.954
_exptl_crystal_description       fragment
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.727
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         2318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0267
_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^)+(0.0215P)^2^+1.8578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0585
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1968
_reflns_number_total             2318
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt03046c2.cif
_cod_data_source_block           imtcbr_lt_0m
_cod_depositor_comments
'Adding full bibliography for 7720152--7720155.cif.'
_cod_database_code               7720152
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.276
_shelx_estimated_absorpt_t_min   0.032
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), C5(H5), C4(H4), C2(H2)
;
_shelx_res_checksum              51161
_olex2_submission_special_instructions 'No special instructions were received'