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_7231943
_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         'C21 H12 Br Cl2 F6 N2 O3 Re'
_chemical_formula_sum            'C21 H12 Br Cl2 F6 N2 O3 Re'
_chemical_formula_weight         791.34
_space_group_crystal_system      monoclinic
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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-2014/7
_audit_update_record
;
2018-10-04 deposited with the CCDC.
2018-11-01 downloaded from the CCDC.
;
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_cell_measurement_temperature    150(2)
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_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_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_max         25.997
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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_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0331
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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^)+(0.0144P)^2^+3.5384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4144
_reflns_number_total             4820
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7231936--7231944.cif.'
_cod_database_code               7231943
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.494
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_shelx_res_checksum              8187