Syntheses, photophysical, electroluminescence and computational studies of rhenium(i) diimine triarylamine-containing alkynyl complexes
Chung, Wai-Kin; Wong, Keith Man-Chung; Lam, Wai Han; Zhu, Xiuling; Zhu, Nianyong; Kwok, Hoi-Sing; Yam, Vivian Wing-Wah; New Journal of Chemistry 37 (2013) 1753–; doi:10.1039/c3nj00121k

data_7053054
_publ_section_title
;
 Syntheses, photophysical, electroluminescence and computational studies
 of rhenium(i) diimine triarylamine-containing alkynyl complexes
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1753
_journal_paper_doi               10.1039/c3nj00121k
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         'C39 H26 N3 O3 Re'
_chemical_formula_sum            'C39 H26 N3 O3 Re'
_chemical_formula_weight         770.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-03-05 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.57(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.543(3)
_cell_length_b                   12.047(2)
_cell_length_c                   18.937(4)
_cell_measurement_reflns_used    15572
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      2.10
_cell_volume                     3319.8(13)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1995)'
_computing_data_collection       'Mar data collection software (1996)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Mar imaging plate system'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15572
_diffrn_reflns_theta_full        25.65
_diffrn_reflns_theta_max         25.65
_diffrn_reflns_theta_min         2.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.702
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.618
_refine_diff_density_min         -1.515
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0091P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                3829
_reflns_number_total             5717
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3nj00121k.txt
_cod_data_source_block           mar1711
_cod_original_cell_volume        3319.8(11)
_cod_original_sg_symbol_Hall     ' -P 2yn'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7053054