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_7033263
_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         'C25 H18 N6 O5 Re, F6 P'
_chemical_formula_sum            'C25 H18 F6 N6 O5 P Re'
_chemical_formula_weight         813.62
_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             2011-07-22T13:03:28-00:00
_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                 114.201(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0672(6)
_cell_length_b                   9.8480(2)
_cell_length_c                   16.8781(6)
_cell_measurement_reflns_used    27731
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.3621
_cell_measurement_theta_min      3.6376
_cell_volume                     2739.12(17)
_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 0.99
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0128302709
_diffrn_orient_matrix_UB_12      0.0013696844
_diffrn_orient_matrix_UB_13      0.0327787547
_diffrn_orient_matrix_UB_21      -0.0437087059
_diffrn_orient_matrix_UB_22      -0.0115085037
_diffrn_orient_matrix_UB_23      -0.0273650986
_diffrn_orient_matrix_UB_31      0.0069081136
_diffrn_orient_matrix_UB_32      -0.0710648146
_diffrn_orient_matrix_UB_33      0.0051259899
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            81206
_diffrn_reflns_theta_full        36
_diffrn_reflns_theta_max         36.45
_diffrn_reflns_theta_min         3.85
_exptl_absorpt_coefficient_mu    4.585
_exptl_absorpt_correction_T_max  0.483
_exptl_absorpt_correction_T_min  0.405
_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            colour
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         12974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0574P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.096
_reflns_number_gt                8983
_reflns_number_total             12974
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4dt03228d2.cif
_cod_data_source_block           phenestere
_cod_depositor_comments
;
 Removing the '_symmetry_space_group_name_moiety' data item since it was not
 found in the core CIF dictionary and the same information was already provided
 in the official space group data items. No information was lost by removing
 this data item.

 Antanas Vaitkus,
 2017-03-06

 Adding full bibliography for 7033259--7033264.cif.
;
_cod_database_code               7033263