Photoluminescence enhancement of Re(i) carbonyl complexes bearing D-A and D-π-A ligands.
Maroń, Anna M; Szlapa-Kula, Agata; Matussek, Marek; Kruszynski, Rafal; Siwy, Mariola; Janeczek, Henryk; Grzelak, Justyna; Maćkowski, Sebastian; Schab-Balcerzak, Ewa; Machura, Barbara; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4441–4453; doi:10.1039/c9dt04871e

data_7703599
_publ_section_title
;
 Photoluminescence enhancement of Re(i) carbonyl complexes bearing D-A and
 D-\p-A ligands.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4441
_journal_page_last               4453
_journal_paper_doi               10.1039/c9dt04871e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C55 H58 Cl N4 O3 Re, C2 H3 N'
_chemical_formula_sum            'C57 H61 Cl N5 O3 Re'
_chemical_formula_weight         1085.75
_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-2018/1
_audit_update_record
;
2019-12-20 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.268(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1302(4)
_cell_length_b                   17.2130(5)
_cell_length_c                   19.1090(5)
_cell_measurement_reflns_used    9766
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.8770
_cell_measurement_theta_min      3.8420
_cell_volume                     5164.0(2)
_computing_cell_refinement       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis CCD 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 0.997
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28925
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         29.438
_diffrn_reflns_theta_min         3.453
_exptl_absorpt_coefficient_mu    2.453
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       plate
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.014
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         12314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0235P)^2^+7.0822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0927
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9492
_reflns_number_total             12314
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04871e2.cif
_cod_data_source_block           RephenMata
_cod_depositor_comments          'Adding full bibliography for 7703599.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7703599
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              21513