Trinuclear and Tetranuclear Re(I) Rings Connected with Phenylene, Vinylene, and Ethynylene Chains: Synthesis, Photophysics, and Redox Properties.
Rohacova, Jana; Sekine, Akiko; Kawano, Tsubasa; Tamari, Sho; Ishitani, Osamu; Inorganic chemistry 54 (2015) 8769–8777; doi:10.1021/acs.inorgchem.5b01397

data_4344084
_publ_section_title
;
 Trinuclear and Tetranuclear Re(I) Rings Connected with Phenylene,
 Vinylene, and Ethynylene Chains: Synthesis, Photophysics, and Redox
 Properties.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8769
_journal_page_last               8777
_journal_paper_doi               10.1021/acs.inorgchem.5b01397
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C132 H105 F18 N9 O6 P9 Re3'
_chemical_formula_weight         3092.57
_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-2014/7
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_cell_formula_units_Z            2
_cell_length_a                   18.4439(3)
_cell_length_b                   18.9673(3)
_cell_length_c                   21.1699(4)
_cell_measurement_reflns_used    61044
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.250
_cell_measurement_theta_min      3.201
_cell_volume                     6481.8(2)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       RAPID-AUTO
_computing_data_reduction        RAPID-AUTO
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'RIGAKU R-AXIS RAPID-II with VariMax007'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_av_unetI/netI     0.1093
_diffrn_reflns_laue_measured_fraction_full 0.959
_diffrn_reflns_laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       22
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_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61044
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_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         3.201
_diffrn_source                   'sealed tube x-ray'
_exptl_absorpt_coefficient_mu    7.121
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'abscor T.Higashi RIGAKU'
_exptl_crystal_colour            yellow
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_exptl_crystal_description       needle
_exptl_crystal_F_000             3060
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_exptl_crystal_size_min          0.043
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_refine_diff_density_min         -1.614
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     1623
_refine_ls_number_reflns         22685
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0620P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1443
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18279
_reflns_number_total             22685
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01397_si_002.cif
_cod_data_source_block           R3ph
_cod_depositor_comments
'Adding full bibliography for 4344084--4344087.cif.'
_cod_database_code               4344084
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.513
_shelx_estimated_absorpt_t_max   0.749
_shelx_res_checksum              72134
_shelx_hkl_checksum              64086