Cooperation between metal and ligand in oxygen atom transport by N-confused porphyrin oxorhenium(v) complexes.
Yamamoto, Takaaki; Toganoh, Motoki; Furuta, Hiroyuki; Dalton transactions (Cambridge, England : 2003) 41 (2012) 9154–9157; doi:10.1039/c2dt30885a

data_7019898
_publ_section_title
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 Cooperation between metal and ligand in oxygen atom transport by
 N-confused porphyrin oxorhenium(v) complexes.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9154
_journal_page_last               9157
_journal_paper_doi               10.1039/c2dt30885a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C45 H29 N4 O2 Re, 0.5(C6 H6)'
_chemical_formula_sum            'C48 H32 N4 O2 Re'
_chemical_formula_weight         882.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                81.87(2)
_cell_angle_beta                 65.830(18)
_cell_angle_gamma                68.408(14)
_cell_formula_units_Z            2
_cell_length_a                   11.841(6)
_cell_length_b                   12.438(7)
_cell_length_c                   14.373(7)
_cell_measurement_reflns_used    4364
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      1.5531
_cell_volume                     1795.6(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device
;
Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.1147
_diffrn_reflns_av_sigmaI/netI    0.1791
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17251
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.76
_diffrn_source_current           24.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    3.432
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB; Jacobson, 1998'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             878
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.0300
_exptl_crystal_size_min          0.0300
_refine_diff_density_max         4.572
_refine_diff_density_min         -1.655
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[?^2^(Fo^2^)+(0.0193P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                5803
_reflns_number_total             7732
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30885a.txt
_cod_data_source_block           ReO(NCPO)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 1891 2012-01-12 08:04:46Z andrius 
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_cod_database_code               7019898