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_7033261
_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         'C24 H16 N6 O4 Re, F6 P, C D Cl3'
_chemical_formula_sum            'C25 H16 Cl3 D F6 N6 O4 P Re'
_chemical_formula_weight         903.98
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-06-07T08:58:22-00:00
_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                 99.901(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.7999(12)
_cell_length_b                   11.1806(5)
_cell_length_c                   26.1866(14)
_cell_measurement_reflns_used    4903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3365
_cell_measurement_theta_min      3.622
_cell_volume                     5999.1(6)
_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 0.988
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0139002148
_diffrn_orient_matrix_UB_12      0.0531851458
_diffrn_orient_matrix_UB_13      0.0076772378
_diffrn_orient_matrix_UB_21      -0.0170593242
_diffrn_orient_matrix_UB_22      -0.0333925621
_diffrn_orient_matrix_UB_23      0.0163843239
_diffrn_orient_matrix_UB_31      0.0265645496
_diffrn_orient_matrix_UB_32      0.0068203891
_diffrn_orient_matrix_UB_33      0.0207160642
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_unetI/netI     0.1614
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            17010
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    4.454
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.623
_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            yellow
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.124
_refine_diff_density_min         -1.739
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6501
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0313P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                3812
_reflns_number_total             6501
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4dt03228d2.cif
_cod_data_source_block           phenaldehyde
_cod_depositor_comments
'Adding full bibliography for 7033259--7033264.cif.'
_cod_original_cell_volume        5999.1(5)
_cod_original_sg_symbol_Hall     '-c  2yc'
_cod_database_code               7033261