A luminescent dicyanidonitridotechnetium(v) core with tridentate ligand coordination sites.
Yoshimura, Takashi; Nagata, Kojiro; Shiroyama, Tatsuki; Kino, Yasushi; Takayama, Tsutomu; Sekine, Tsutomu; Shinohara, Atsushi; Dalton transactions (Cambridge, England : 2003) 47 (2018) 16027–16030; doi:10.1039/c8dt02935k

data_7047660
_publ_section_title
;
 A luminescent dicyanidonitridotechnetium(v) core with tridentate ligand
 coordination sites.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16027
_journal_page_last               16030
_journal_paper_doi               10.1039/c8dt02935k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '2(C14 H13 N6 Tc), C7 H8'
_chemical_formula_sum            'C17.5 H17 N6 Tc'
_chemical_formula_weight         410.28
_chemical_name_systematic        TcNCN2bpa
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-07-19 deposited with the CCDC.
2018-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                66.5421(17)
_cell_angle_beta                 87.0938(14)
_cell_angle_gamma                72.793(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3182(3)
_cell_length_b                   10.7602(4)
_cell_length_c                   12.5043(5)
_cell_measurement_reflns_used    7821
_cell_measurement_temperature    170
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.07
_cell_volume                     860.32(6)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8568
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_min         3.069
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             414.00
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.140
_refine_diff_density_max         6.42
_refine_diff_density_min         -1.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3919
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0714P)^2^+6.4311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1953
_refine_ls_wR_factor_ref         0.2022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3407
_reflns_number_total             3919
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8dt02935k2.cif
_cod_data_source_block           TcN(CN)2bpa
_cod_depositor_comments
'Adding full bibliography for 7047659--7047660.cif.'
_cod_database_code               7047660
_shelx_res_checksum              12532