A fundamental role of the solvent polarity and remote substitution of the 2-(4-R-phenyl)-1H-imidazo[4,5-f][1,10]phenanthroline framework in controlling the ground- and excited-state properties of Re(i) chromophores [ReCl(CO)3(R-C6H4-imphen)]
Szłapa-Kula, Agata; Palion-Gazda, Joanna; Ledwon, Przemyslaw; Erfurt, Karol; Machura, Barbara; Dalton Transactions  (2022) –; doi:10.1039/D2DT02439J

data_7711204
_publ_section_title
;
 A fundamental role of the solvent polarity and remote substitution of the
 2-(4-R-phenyl)-1H-imidazo[4,5-f][1,10]phenanthroline framework in
 controlling the ground- and excited-state properties of Re(i)
 chromophores [ReCl(CO)3(R-C6H4-imphen)]
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02439J
_journal_year                    2022
_chemical_formula_moiety         'C34 H21 Cl N5 O3 Re'
_chemical_formula_sum            'C34 H21 Cl N5 O3 Re'
_chemical_formula_weight         769.21
_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     heavy
_audit_creation_date             2022-03-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-07-22 deposited with the CCDC.	2022-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                95.821(4)
_cell_angle_beta                 98.126(4)
_cell_angle_gamma                107.294(4)
_cell_formula_units_Z            2
_cell_length_a                   9.2661(5)
_cell_length_b                   10.9770(5)
_cell_length_c                   15.4545(6)
_cell_measurement_reflns_used    6213
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2700
_cell_measurement_theta_min      4.1520
_cell_volume                     1468.60(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-1997  (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -23.00  39.00   1.00   10.53    --    9.90  77.00 120.00   62
  2  \w      1.00  51.00   1.00   10.53    --    9.90 -99.00-180.00   50
  3  \w      1.00  51.00   1.00   10.53    --    9.90 -99.00   0.00   50
  4  \w    -86.00   9.00   1.00   10.53    --  -11.54 -38.00-180.00   95
  5  \w    -96.00  30.00   1.00   10.53    --  -11.54   0.00-120.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0616476000
_diffrn_orient_matrix_UB_12      0.0051930000
_diffrn_orient_matrix_UB_13      0.0210156000
_diffrn_orient_matrix_UB_21      0.0170218000
_diffrn_orient_matrix_UB_22      0.0655139000
_diffrn_orient_matrix_UB_23      -0.0063786000
_diffrn_orient_matrix_UB_31      -0.0505379000
_diffrn_orient_matrix_UB_32      -0.0192113000
_diffrn_orient_matrix_UB_33      -0.0414448000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5198
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         3.502
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.273
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.024
_refine_diff_density_max         1.423
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0142P)^2^+4.2295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0815
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4749
_reflns_number_total             5198
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02439j2.cif
_cod_data_source_block           4
_cod_original_cell_volume        1468.59(12)
_cod_database_code               7711204
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C30 H20 N3 O3 Cl1 Re1'
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.894(2)
 0.106(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C18(H18),
 C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              83003
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.634
_oxdiff_exptl_absorpt_empirical_full_min 0.718