Synthesis, photophysical properties and application in organic light emitting devices of rhenium(i) carbonyls incorporating functionalized 2,2′:6′,2′′-terpyridines
Klemens, Tomasz; Świtlicka-Olszewska, Anna; Machura, Barbara; Grucela, Marzena; Janeczek, Henryk; Schab-Balcerzak, Ewa; Szlapa, Agata; Kula, Slawomir; Krompiec, Stanisław; Smolarek, Karolina; Kowalska, Dorota; Mackowski, Sebastian; Erfurt, Karol; Lodowski, Piotr; RSC Advances 6 (2016) 56335–; doi:10.1039/C6RA08981J

data_7236219
_publ_section_title
;
 Synthesis, photophysical properties and application in organic light
 emitting devices of rhenium(i) carbonyls incorporating functionalized
 2,2&#x2032;:6&#x2032;,2&#x2032;&#x2032;-terpyridines
;
_journal_issue                   61
_journal_name_full               'RSC Advances'
_journal_page_first              56335
_journal_paper_doi               10.1039/C6RA08981J
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C24 H14 Br Cl N3 O3 Re'
_chemical_formula_sum            'C24 H14 Br Cl N3 O3 Re'
_chemical_formula_weight         693.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-03-30 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.218(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4203(6)
_cell_length_b                   20.6584(8)
_cell_length_c                   11.8992(7)
_cell_measurement_reflns_used    3766
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.9300
_cell_measurement_theta_min      3.8400
_cell_volume                     2244.7(2)
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_molecular_graphics
'Mercury (Macrae, J.Appl.Cryst. 41 (2008) 466-470'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9568
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         3.446
_exptl_absorpt_coefficient_mu    7.345
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_description       needle
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.732
_refine_diff_density_min         -2.151
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0435P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1036
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3286
_reflns_number_total             3965
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra08981j2.cif
_cod_data_source_block           ren535
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7236219
_shelxl_version_number           2014/6
_shelx_res_checksum              57081