Red-emitting neutral rhenium(i) complexes bearing a pyridyl pyridoannelated N-heterocyclic carbene.
Bonfiglio, Anna; Magra, Kévin; Cebrián, Cristina; Polo, Federico; Gros, Philippe C.; Mercandelli, Pierluigi; Mauro, Matteo; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3102–3111; doi:10.1039/c9dt04890a

data_7703524
_publ_section_title
;
 Red-emitting neutral rhenium(i) complexes bearing a pyridyl
 pyridoannelated N-heterocyclic carbene.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3102
_journal_page_last               3111
_journal_paper_doi               10.1039/c9dt04890a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C15 H9 Br N3 O3 Re'
_chemical_formula_sum            'C15 H9 Br N3 O3 Re'
_chemical_formula_weight         545.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-01-30 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                88.7910(10)
_cell_angle_beta                 76.4800(10)
_cell_angle_gamma                72.1440(10)
_cell_formula_units_Z            2
_cell_length_a                   6.7338(3)
_cell_length_b                   10.8986(4)
_cell_length_c                   11.3120(5)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.04
_cell_measurement_theta_min      2.63
_cell_volume                     767.14(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       '\f and \w shuterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            54752
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.168
_diffrn_reflns_theta_min         1.966
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_exptl_absorpt_coefficient_mu    10.542
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.361
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         3.362
_refine_diff_density_min         -1.941
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0144P)^2^+5.6487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0649
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3829
_reflns_number_total             4137
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04890a2.cif
_cod_data_source_block           mmab191219
_cod_depositor_comments
'Adding full bibliography for 7703523--7703524.cif.'
_cod_database_code               7703524
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.253
_shelx_estimated_absorpt_t_max   0.364
_shelx_res_checksum              94147