Methylated Re(i) tetrazolato complexes: photophysical properties and Light Emitting Devices.
Werrett, Melissa V.; Huff, Gregory S.; Muzzioli, Sara; Fiorini, Valentina; Zacchini, Stefano; Skelton, Brian W.; Maggiore, Antonio; Malicka, Joanna M.; Cocchi, Massimo; Gordon, Keith C.; Stagni, Stefano; Massi, Massimiliano; Dalton transactions (Cambridge, England : 2003) 44 (2015) 8379–8393; doi:10.1039/c4dt03228d

data_7033264
_publ_section_title
;
 Methylated Re(i) tetrazolato complexes: photophysical properties and
 Light Emitting Devices.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8379
_journal_page_last               8393
_journal_paper_doi               10.1039/c4dt03228d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C23 H18 N6 O5 Re, F6 P'
_chemical_formula_sum            'C23 H18 F6 N6 O5 P Re'
_chemical_formula_weight         789.6
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-07-20T15:45:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2014-11-19 deposited with the CCDC.
2014-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.9550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.64680(10)
_cell_length_b                   13.10550(10)
_cell_length_c                   19.44800(10)
_cell_measurement_reflns_used    68859
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      45.5965
_cell_measurement_theta_min      3.7428
_cell_volume                     2712.03(4)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_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      0.013670194
_diffrn_orient_matrix_UB_12      -0.045044139
_diffrn_orient_matrix_UB_13      -0.0185452917
_diffrn_orient_matrix_UB_21      -0.0348284651
_diffrn_orient_matrix_UB_22      0.0190690085
_diffrn_orient_matrix_UB_23      -0.0289638885
_diffrn_orient_matrix_UB_31      0.0551969487
_diffrn_orient_matrix_UB_32      0.0231909008
_diffrn_orient_matrix_UB_33      -0.0121926706
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            181307
_diffrn_reflns_theta_full        45.72
_diffrn_reflns_theta_max         45.72
_diffrn_reflns_theta_min         3.75
_exptl_absorpt_coefficient_mu    4.628
_exptl_absorpt_correction_T_max  0.535
_exptl_absorpt_correction_T_min  0.398
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
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            colourless
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.39
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         23179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0189P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.04
_reflns_number_gt                16765
_reflns_number_total             23179
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4dt03228d2.cif
_cod_data_source_block           bipyestere
_cod_depositor_comments
'Adding full bibliography for 7033259--7033264.cif.'
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_database_code               7033264