Synthesis, structural characterization and photoluminescence properties of rhenium(I) complexes based on bipyridine derivatives with carbazole moieties
Li, Hong-Yan; Wu, Jing; Zhou, Xin-Hui; Kang, Ling-Chen; Li, Dong-Ping; Sui, Yan; Zhou, Yong-Hui; Zheng, You-Xuan; Zuo, Jing-Lin; You, Xiao-Zeng; Dalton Transactions  (2009) 10563–10569; doi:10.1039/b912823a

data_7002953
_publ_section_title
;
 Synthesis, structural characterization and photoluminescence
 properties of rhenium(I) complexes based on bipyridine derivatives
 with carbazole moieties
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              10563
_journal_page_last               10569
_journal_paper_doi               10.1039/b912823a
_journal_year                    2009
_chemical_formula_moiety         'C13 H6 Br2 Cl N2 O3 Re'
_chemical_formula_sum            'C13 H6 Br2 Cl N2 O3 Re'
_chemical_formula_weight         619.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.284(2)
_cell_angle_beta                 104.631(2)
_cell_angle_gamma                97.333(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0009(11)
_cell_length_b                   9.4772(13)
_cell_length_c                   11.7020(15)
_cell_measurement_reflns_used    5101
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      0.88
_cell_volume                     819.17(19)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega 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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4408
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    12.468
_exptl_absorpt_correction_T_max  0.1701
_exptl_absorpt_correction_T_min  0.1337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.512
_exptl_crystal_density_meas      2.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.753
_refine_diff_density_min         -1.925
_refine_diff_density_rms         0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3123
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0297P)^2^+13.7381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                2740
_reflns_number_total             3123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912823a.txt
_cod_data_source_block           ReL1
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7002953