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_7019897
_publ_section_title
;
 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 O3 Re, 2(C H4 O)'
_chemical_formula_sum            'C47 H37 N4 O5 Re'
_chemical_formula_weight         924.04
_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
_cell_angle_alpha                80.616(15)
_cell_angle_beta                 71.262(11)
_cell_angle_gamma                71.950(14)
_cell_formula_units_Z            2
_cell_length_a                   11.231(3)
_cell_length_b                   13.123(4)
_cell_length_c                   14.134(5)
_cell_measurement_reflns_used    5395
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      1.52
_cell_volume                     1871.0(10)
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22602
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_exptl_absorpt_coefficient_mu    3.305
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             924.00
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.450
_refine_diff_density_min         -1.980
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     679
_refine_ls_number_reflns         8550
_refine_ls_number_restraints     919
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0532P)^2^+5.8660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1473
_reflns_number_gt                7068
_reflns_number_total             8550
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2dt30885a.txt
_cod_data_source_block           yam-NCPamideReO2
_cod_original_cell_volume        1870.9(10)
_cod_database_code               7019897