Synthesis and characterization of oxorhenium(v) diamido pyridine complexes that catalyze oxygen atom transfer reactions.
Lilly, Cassandra P.; Boyle, Paul D.; Ison, Elon A.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 11815–11821; doi:10.1039/c1dt11143d

data_7017356
_publ_section_title
;
 Synthesis and characterization of oxorhenium(v) diamido pyridine
 complexes that catalyze oxygen atom transfer reactions.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11815
_journal_page_last               11821
_journal_paper_doi               10.1039/c1dt11143d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C25.5 H30 Cl2 N3 O Re'
_chemical_formula_weight         651.62
_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                63.761(2)
_cell_angle_beta                 73.053(2)
_cell_angle_gamma                81.327(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6153(5)
_cell_length_b                   11.9246(6)
_cell_length_c                   12.6634(6)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    110
_cell_measurement_theta_max      41.47
_cell_measurement_theta_min      3.23
_cell_volume                     1245.39(11)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  XL
_computing_structure_solution    XS
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Axis X8 Apex2'
_diffrn_measurement_method       'omega and phi 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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            76499
_diffrn_reflns_theta_full        37.04
_diffrn_reflns_theta_max         42.80
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    5.116
_exptl_absorpt_correction_T_max  0.6340
_exptl_absorpt_correction_T_min  0.2533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.558
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         16306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                14661
_reflns_number_total             16306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11143d.txt
_cod_data_source_block           x2
_cod_original_formula_sum        'C25.50 H30 Cl2 N3 O Re'
_cod_database_code               7017356