X-ray-determined structure of the technetium complex [Tc<sub>2</sub>(μ-CO)<sub>2</sub>(NC<sub>5</sub>H<sub>5</sub>)<sub>2</sub>(CO)<sub>6</sub>] revisited: [Tc<sub>2</sub>(μ-OMe)<sub>2</sub>(NC<sub>5</sub>H<sub>5</sub>)<sub>2</sub>(CO)<sub>6</sub>] as the correct formulation.
Zuhayra, Maaz; Lützen, Arne; Ruiz, Miguel A.; Acta crystallographica. Section C, Structural chemistry 79 (2023) –; doi:10.1107/S2053229623007957

data_2312308
_publ_section_title
;
 X-ray-determined structure of the technetium complex
 [Tc<sub>2</sub>(&#x3bc;-CO)<sub>2</sub>(NC<sub>5</sub>H<sub>5</sub>)<sub>2</sub>(CO)<sub>6</sub>]
 revisited:
 [Tc<sub>2</sub>(&#x3bc;-OMe)<sub>2</sub>(NC<sub>5</sub>H<sub>5</sub>)<sub>2</sub>(CO)<sub>6</sub>]
 as the correct formulation.
;
_journal_coeditor_code           ZO3037
_journal_issue                   10
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229623007957
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Tc2 (H O2)2 (C5 H5 N)2 (C O)6]'
_chemical_formula_moiety         'C16 H12 N2 O10 Tc2'
_chemical_formula_sum            'C16 H12 N2 O10 Tc2'
_chemical_formula_weight         588.28
_chemical_name_common            ZUPI-OOH
_chemical_name_systematic
;
Di-\m-peroxido-bis[tricarbonyl(pyridine)technetium]
<i>syn</i>-[Tc~2~(CH~3~O)~2~(NC~5~H~5~)~2~(CO)~6~]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_a                   18.116(16)
_cell_length_b                   10.359(8)
_cell_length_c                   12.148(10)
_cell_measurement_temperature    200
_cell_volume                     2280(3)
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_computing_structure_solution
;
SHELXL2017 (Sheldrick, 2015<i>b</i>) in
<i>WinGX</i> (Farrugia, 2012)
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens Nicolet Syntex R3m/V'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2614
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.007
_diffrn_reflns_theta_min         2.248
_exptl_absorpt_coefficient_mu    1.263
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.121
_refine_diff_density_min         -0.968
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.04(9)
_refine_ls_extinction_coef       0.0030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         2614
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+2.8233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                2265
_reflns_number_total             2614
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zo3037sup1.cif
_cod_data_source_block           syn2
_cod_database_code               2312308
_shelx_hkl_checksum              11177
_shelx_res_checksum              62507
_cod_database_fobs_code 2312308