Benzannulated Re(i)‒NHC complexes: synthesis, photophysical properties and antimicrobial activity
Siegmund, Daniel; Lorenz, Nicole; Gothe, Yvonne; Spies, Christian; Geissler, Bastian; Prochnow, Pascal; Nuernberger, Patrick; Bandow, Julia E.; Metzler-Nolte, Nils; Dalton Trans.  (2017) –; doi:10.1039/C7DT02874A

data_7044549
_publ_section_title
;
 Benzannulated Re(i)--NHC complexes: synthesis, photophysical properties
 and antimicrobial activity
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02874A
_journal_year                    2017
_chemical_formula_sum            'C33 H30 Br N4 O4 Re'
_chemical_formula_weight         812.72
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-10-04 deposited with the CCDC.
2017-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.558(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.0169(4)
_cell_length_b                   28.4257(6)
_cell_length_c                   12.1002(3)
_cell_measurement_reflns_used    21257
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      34.7910
_cell_measurement_theta_min      3.0790
_cell_volume                     6111.0(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'CIFTAB (sheldrick)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS (Sheldrick 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            61683
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.864
_exptl_absorpt_coefficient_mu    5.329
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_description       needle
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.125
_refine_diff_density_max         2.907
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         14006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+2.9239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0695
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11730
_reflns_number_total             14006
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02874a2.cif
_cod_data_source_block           5c
_cod_database_code               7044549
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.349
_shelx_estimated_absorpt_t_max   0.556
_shelx_res_checksum              27208