Syntheses, Characterization, and Properties of Rhenium(I) Tricarbonyl Complexes with Tetrathiafulvalene-Fused Phenanthroline Ligands
Qin, Jie; Hu, Liang; Li, Gao-Nan; Wang, Xi-Sen; Xu, Yan; Zuo, Jing-Lin; You, Xiao-Zeng; Organometallics 30 (2011) 2173–; doi:10.1021/om101141h

data_4064125
_publ_section_title
;
 Syntheses, Characterization, and Properties of Rhenium(I) Tricarbonyl
 Complexes with Tetrathiafulvalene-Fused Phenanthroline Ligands
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2173
_journal_paper_doi               10.1021/om101141h
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety      'C21 H12 Cl N2 O3 Re S6, 0.5(C H Cl3), 0.5(H2 O)'
_chemical_formula_sum            'C21.5 H13.5 Cl2.5 N2 O3.5 Re S6'
_chemical_formula_weight         823.03
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.162(2)
_cell_angle_beta                 93.823(3)
_cell_angle_gamma                105.541(2)
_cell_formula_units_Z            4
_cell_length_a                   14.4425(12)
_cell_length_b                   14.801(2)
_cell_length_c                   15.0311(14)
_cell_measurement_temperature    291(2)
_cell_volume                     2881.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15570
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    4.913
_exptl_absorpt_correction_T_max  0.4112
_exptl_absorpt_correction_T_min  0.3400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,2000; Bruker'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.001
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         11056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+1.9900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                8233
_reflns_number_total             11056
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om101141h_si_002.cif
_cod_data_source_block           3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

2025-11-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C43 H27 Cl5 N4 O7 Re2 S12'
_cod_original_formula_weight         1646.06
_cod_original_formula_moiety         '2(C21 H12 Cl N2 O3 Re S6), C H Cl3, H2O'
_cod_original_formula_units_Z            2
_cod_database_code               4064125