Luminescent Organometallic Complexes Built upon the Nonemissive Azophenine
Lei, Hu; Aly, Shawkat M.; Karsenti, Paul-Ludovic; Fortin, Daniel; Harvey, Pierre D.; Organometallics 36 (2017) 572–; doi:10.1021/acs.organomet.6b00789

data_4087138
_publ_section_title
;
 Luminescent Organometallic Complexes Built upon the Nonemissive
 Azophenine
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              572
_journal_paper_doi               10.1021/acs.organomet.6b00789
_journal_volume                  36
_journal_year                    2017
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C44 H40 N4 Si2'
_chemical_formula_sum            'C22 H20 N2 Si'
_chemical_formula_weight         340.49
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2016-08-12T11:43:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.4912(6)
_cell_length_b                   12.6235(3)
_cell_length_c                   11.0362(2)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      70.2844
_cell_measurement_theta_min      3.2151
_cell_measurement_wavelength     1.54186
_cell_volume                     3829.95(14)
_computing_cell_refinement       'SAINT V8.27B integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      0.198372E-1
_diffrn_orient_matrix_UB_12      -0.71188E-1
_diffrn_orient_matrix_UB_13      0.138283E-1
_diffrn_orient_matrix_UB_21      0.713072E-2
_diffrn_orient_matrix_UB_22      0.320515E-1
_diffrn_orient_matrix_UB_23      0.331415E-1
_diffrn_orient_matrix_UB_31      -0.88125E-1
_diffrn_orient_matrix_UB_32      -0.134311E-1
_diffrn_orient_matrix_UB_33      0.579447E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2093
_diffrn_reflns_av_unetI/netI     0.08
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            45530
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        70
_diffrn_reflns_theta_max         70.86
_diffrn_reflns_theta_min         3.21
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1185P)^2^+2.0530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1975
_refine_ls_wR_factor_ref         0.2405
_reflns_number_gt                2056
_reflns_number_total             3656
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om6b00789_si_002.cif
_cod_data_source_block           cu_harvey_lh_2_5
_cod_database_code               4087138