New rhenium-tricarbonyl complexes bearing halogen-substituted bidentate ligands: structural, computational and Hirshfeld surfaces studies
Kia, Reza; Mahmoudi, Soheil; Raithby, Paul R.; CrystEngComm 21 (2019) 77–; doi:10.1039/C8CE01860J

data_7231941
_publ_section_title
;
 New rhenium-tricarbonyl complexes bearing halogen-substituted bidentate
 ligands: structural, computational and Hirshfeld surfaces studies
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              77
_journal_paper_doi               10.1039/C8CE01860J
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C19 H12 Cl3 F2 N2 O3 Re'
_chemical_formula_sum            'C19 H12 Cl3 F2 N2 O3 Re'
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_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-10-04 deposited with the CCDC.
2018-11-01 downloaded from the CCDC.
;
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_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_max         27.519
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0517P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1081
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3574
_reflns_number_total             4688
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7231936--7231944.cif.'
_cod_database_code               7231941
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.602
_shelx_estimated_absorpt_t_max   0.940
_shelx_res_checksum              72538