Proton-induced reversible modulation of the luminescent output of rhenium(I), iridium(III), and ruthenium(II) tetrazolate complexes.
Werrett, Melissa V.; Muzzioli, Sara; Wright, Phillip J.; Palazzi, Antonio; Raiteri, Paolo; Zacchini, Stefano; Massi, Massimiliano; Stagni, Stefano; Inorganic chemistry 53 (2014) 229–243; doi:10.1021/ic402187e

data_4337557
_publ_section_title
;
 Proton-induced reversible modulation of the luminescent output of
 rhenium(I), iridium(III), and ruthenium(II) tetrazolate complexes.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              229
_journal_page_last               243
_journal_paper_doi               10.1021/ic402187e
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C21 H12 N7 O3 Re'
_chemical_formula_sum            'C21 H12 N7 O3 Re'
_chemical_formula_weight         596.58
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
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_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.454(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   8.1626(17)
_cell_measurement_reflns_used    8725
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_cell_measurement_theta_min      3.6091
_cell_volume                     2026.5(7)
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        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
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_computing_data_collection
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        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
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_computing_data_reduction
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        CrysAlisPro, Oxford Diffraction Ltd.,
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        (compiled Nov  6 2009,16:24:50)
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_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0343438211
_diffrn_orient_matrix_UB_12      0.0060952257
_diffrn_orient_matrix_UB_13      -0.0774796011
_diffrn_orient_matrix_UB_21      0.046991257
_diffrn_orient_matrix_UB_22      0.0191277197
_diffrn_orient_matrix_UB_23      0.004622452
_diffrn_orient_matrix_UB_31      0.0693759065
_diffrn_orient_matrix_UB_32      -0.0099689464
_diffrn_orient_matrix_UB_33      -0.0385105043
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0562
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_exptl_absorpt_correction_T_max  0.662
_exptl_absorpt_correction_T_min  0.284
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_exptl_absorpt_process_details
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        CrysAlisPro, Oxford Diffraction Ltd.,
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Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.999
_refine_diff_density_min         -2.053
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0647P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.097
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                3979
_reflns_number_total             5376
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic402187e_si_002.cif
_cod_data_source_block           mxm38_RX1
_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_database_code               4337557