Novel phenanthroline-diaryldiazadiene ligands with heteroditopic coordination spheres.
Sorsche, Dieter; Pehlken, Christian; Baur, Christian; Rommel, Sebastian; Kastner, Katharina; Streb, Carsten; Rau, Sven; Dalton transactions (Cambridge, England : 2003) 44 (2015) 15404–15407; doi:10.1039/c5dt02383a

data_7035939
_publ_section_title
;
 Novel phenanthroline-diaryldiazadiene ligands with heteroditopic
 coordination spheres.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15404
_journal_page_last               15407
_journal_paper_doi               10.1039/c5dt02383a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C50 H40 Ir N6, F6 P, C2 H3 N'
_chemical_formula_sum            'C52 H43 F6 Ir N7 P'
_chemical_formula_weight         1103.1
_chemical_name_common            '{(ppy)2 Ir [phen(N-o-Xyl)2]} (PF6) . MeCN'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-02-09T14:17:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-02-09 deposited with the CCDC.
2015-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                113.881(4)
_cell_angle_beta                 92.391(4)
_cell_angle_gamma                101.791(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9794(4)
_cell_length_b                   16.0111(6)
_cell_length_c                   17.5265(8)
_cell_measurement_reflns_used    8597
_cell_measurement_temperature    150.1(4)
_cell_measurement_theta_max      76.219
_cell_measurement_theta_min      4.961
_cell_volume                     2233.54(19)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150.1(4)
_diffrn_detector_area_resol_mean 10.3385
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1113351
_diffrn_orient_matrix_UB_12      -0.0030765
_diffrn_orient_matrix_UB_13      0.0675798
_diffrn_orient_matrix_UB_21      0.1373898
_diffrn_orient_matrix_UB_22      0.041575
_diffrn_orient_matrix_UB_23      -0.0341955
_diffrn_orient_matrix_UB_31      -0.0072031
_diffrn_orient_matrix_UB_32      0.1001229
_diffrn_orient_matrix_UB_33      0.0607162
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_laue_measured_fraction_full 0.994
_diffrn_reflns_laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19581
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.484
_diffrn_reflns_theta_min         7.456
_exptl_absorpt_coefficient_mu    6.732
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
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            brown
_exptl_crystal_density_diffrn    1.64
_exptl_crystal_description       coloumn
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.0633
_exptl_crystal_size_min          0.041
_refine_diff_density_max         2.069
_refine_diff_density_min         -2.258
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         9011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0605P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1412
_reflns_number_gt                7805
_reflns_number_total             9011
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02383a2.cif
_cod_data_source_block           shelx_x
_cod_depositor_comments
'Adding full bibliography for 7035937--7035939.cif.'
_cod_original_cell_volume        2233.54(18)
_cod_database_code               7035939