Examples of Reductive Azo Cleavage and Oxidative Azo Bond Formation on Re2(CO)10 Template: Isolation and Characterization of Re(III) Complexes of New Azo-Aromatic Ligands
Nanda D. Paul; Subhas Samanta; Tapan K. Mondal; Sreebrata Goswami; Inorganic Chemistry 50 (2011) 7886–7893; doi:10.1021/ic201200r

data_4325969
_publ_section_title
;
 Examples of Reductive Azo Cleavage and Oxidative Azo Bond Formation on
 Re2(CO)10 Template: Isolation and Characterization of Re(III) Complexes
 of New Azo-Aromatic Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7886
_journal_page_last               7893
_journal_paper_doi               10.1021/ic201200r
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C14 H9 Cl N3 O3 Re'
_chemical_formula_sum            'C14 H9 Cl N3 O3 Re'
_chemical_formula_weight         488.90
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.650(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4199(19)
_cell_length_b                   9.0921(14)
_cell_length_c                   13.818(2)
_cell_measurement_reflns_used    16959
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      2.0
_cell_volume                     1522.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD Area detector'
_diffrn_measurement_method       '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  0.0816
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16378
_diffrn_reflns_theta_full        24.32
_diffrn_reflns_theta_max         24.32
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    8.172
_exptl_absorpt_correction_T_max  0.1950
_exptl_absorpt_correction_T_min  0.0735
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1590
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.796
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+2.4568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                1758
_reflns_number_total             2484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201200r_si_002_3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrn' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        1522.4(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4325969