Rhenium(I) Tricarbonyl Complexes of 5,10,15,20-Tetraphenyl-21-thia and 21-Oxaporphyrins
Avijit Ghosh; Mangalampalli Ravikanth; Inorganic Chemistry 51 (2012) 6700–6709; doi:10.1021/ic300344g

data_4329483
_publ_section_title
;
 Rhenium(I) Tricarbonyl Complexes of 5,10,15,20-Tetraphenyl-21-thia and
 21-Oxaporphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6700
_journal_page_last               6709
_journal_paper_doi               10.1021/ic300344g
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C47 H28 N3 O4 Re'
_chemical_formula_sum            'C47 H28 N3 O4 Re'
_chemical_formula_weight         884.92
_chemical_name_systematic
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 ? 
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_cell_angle_alpha                88.948(6)
_cell_angle_beta                 88.412(6)
_cell_angle_gamma                84.456(7)
_cell_formula_units_Z            2
_cell_length_a                   10.7182(8)
_cell_length_b                   11.3376(9)
_cell_length_c                   14.8474(10)
_cell_measurement_reflns_used    5955
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.8141
_cell_measurement_theta_min      3.3031
_cell_volume                     1794.9(2)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
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_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1492
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6224
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    3.437
_exptl_absorpt_correction_T_max  0.5185
_exptl_absorpt_correction_T_min  0.3967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       prism
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.794
_refine_diff_density_min         -3.200
_refine_diff_density_rms         0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         6224
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0966
_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^)+(0.1662P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2398
_refine_ls_wR_factor_ref         0.2520
_reflns_number_gt                4529
_reflns_number_total             6224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300344g_si_003.cif
_cod_data_source_block           mr049
_cod_database_code               4329483