<i>trans</i>-K~3~[TcO~2~(CN)~4~]
Chatterjee, Sayandev; Del Negro, Andrew S.; Edwards, Matthew K.; Twamley, Brendan; Krause, Jeanette A.; Bryan, Samuel A.; Acta Crystallographica Section E 66 (2010) i61–i62; doi:10.1107/S1600536810028205

data_2227116
_publ_section_title
;
 <i>trans</i>-K~3~[TcO~2~(CN)~4~]
;
_journal_coeditor_code           WM2375
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i61
_journal_page_last               i62
_journal_paper_doi               10.1107/S1600536810028205
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'K 3 [Tc O2 (C N)4]'
_chemical_formula_moiety         '3K, C4 N4 O2 Tc'
_chemical_formula_structural     'K 3 [Tc O2 (C N)4]'
_chemical_formula_sum            'C4 K3 N4 O2 Tc'
_chemical_formula_weight         351.38
_chemical_name_systematic
;
tripotassium <i>trans</i>-tetracyanidodioxidotechnetate(V)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.3050(10)
_cell_angle_beta                 109.816(2)
_cell_angle_gamma                104.1430(10)
_cell_formula_units_Z            1
_cell_length_a                   6.2539(6)
_cell_length_b                   6.9389(6)
_cell_length_c                   7.4347(7)
_cell_measurement_reflns_used    3550
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      3.23
_cell_volume                     265.01(4)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'SMART (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2010)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3949
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    2.513
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             168
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.900
_refine_ls_extinction_coef       0.024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0199
_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^)+(0.0114P)^2^+0.0622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0487
_reflns_number_gt                1064
_reflns_number_total             1097
_reflns_threshold_expression     >\s(I)
_cod_data_source_file            wm2375.cif
_cod_data_source_block           I
_cod_database_code               2227116
_cod_database_fobs_code          2227116