Rhenium(i) complexes with phenanthrolines bearing electron-withdrawing Cl and electron-donating CH3 substituents ‒ synthesis, photophysical, thermal, and electrochemical properties with electroluminescence ability
Świtlicka, Anna; Klemens, Tomasz; Machura, Barbara; Schab-Balcerzak, Ewa; Laba, Katarzyna; Lapkowski, Mieczyslaw; Grucela, Marzena; Nycz, Jacek; Szala, Marcin; Kania, Magdalena; RSC Advances 6 (2016) 112908–; doi:10.1039/C6RA23935H

data_7236269
_publ_section_title
;
 Rhenium(i) complexes with phenanthrolines bearing electron-withdrawing Cl
 and electron-donating CH3 substituents -- synthesis, photophysical,
 thermal, and electrochemical properties with electroluminescence ability
;
_journal_issue                   114
_journal_name_full               'RSC Advances'
_journal_page_first              112908
_journal_paper_doi               10.1039/C6RA23935H
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C18 H12 Cl3 N2 O3 Re'
_chemical_formula_sum            'C18 H12 Cl3 N2 O3 Re'
_chemical_formula_weight         596.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-08-31 deposited with the CCDC.
2016-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.199(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.8752(5)
_cell_length_b                   32.4799(13)
_cell_length_c                   10.9891(4)
_cell_measurement_reflns_used    12244
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.8600
_cell_measurement_theta_min      3.7870
_cell_volume                     3842.0(3)
_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  0.0625
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            28790
_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         25.050
_diffrn_reflns_theta_min         3.412
_exptl_absorpt_coefficient_mu    6.764
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18277
_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    2.064
_exptl_crystal_description       plate
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.087
_refine_diff_density_min         -2.551
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0219P)^2^+33.3746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1008
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5687
_reflns_number_total             6774
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra23935h2.cif
_cod_data_source_block           ren513b
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7236269
_shelxl_version_number           2014/6
_shelx_res_checksum              32610
_shelx_hkl_checksum              51065