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_7044546
_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            'C31 H27 N2 P'
_chemical_formula_weight         458.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_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                86.810(18)
_cell_angle_beta                 79.90(2)
_cell_angle_gamma                84.897(15)
_cell_formula_units_Z            2
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_cell_length_b                   9.712(8)
_cell_length_c                   13.810(11)
_cell_measurement_reflns_used    3329
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.495
_cell_measurement_theta_min      2.923
_cell_volume                     1238.7(18)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_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 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.1084
_diffrn_reflns_Laue_measured_fraction_full 0.993
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_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12951
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.923
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       needle
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_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.719
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0991P)^2^+0.0333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.1932
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4462
_reflns_number_total             5648
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02874a2.cif
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1238.7(17)
_cod_database_code               7044546
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.943
_shelx_estimated_absorpt_t_max   0.949
_shelx_res_checksum              11702