Complexes Possessing Rare "Tertiary" Sulfonamide Nitrogen-to-Metal Bonds of Normal Length: fac-[Re(CO)3(N(SO2R)dien)]PF6 Complexes with Hydrophilic Sulfonamide Ligands.
Abhayawardhana, Pramuditha L.; Marzilli, Patricia A.; Fronczek, Frank R.; Marzilli, Luigi G.; Inorganic chemistry 53 (2014) 1144–1155; doi:10.1021/ic4026987

data_4337126
_publ_section_title
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 Complexes Possessing Rare &quot;Tertiary&quot; Sulfonamide
 Nitrogen-to-Metal Bonds of Normal Length: fac-[Re(CO)3(N(SO2R)dien)]PF6
 Complexes with Hydrophilic Sulfonamide Ligands.
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_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1144
_journal_page_last               1155
_journal_paper_doi               10.1021/ic4026987
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C14 H19 N3 O5 Re S, P F6'
_chemical_formula_sum            'C14 H19 F6 N3 O5 P Re S'
_chemical_formula_weight         672.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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
_cell_angle_beta                 95.831(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.0233(14)
_cell_length_b                   13.0607(7)
_cell_length_c                   12.2147(7)
_cell_measurement_reflns_used    9198
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      35.47
_cell_measurement_theta_min      2.29
_cell_volume                     4130.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51479
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         35.55
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    6.149
_exptl_absorpt_correction_T_max  0.6390
_exptl_absorpt_correction_T_min  0.3583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.943
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         18802
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0291
_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/[\s^2^(Fo^2^)+(0.0189P)^2^+1.6204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0554
_reflns_number_gt                15169
_reflns_number_total             18802
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic4026987_si_002.cif
_cod_data_source_block           Pram51
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c  '
_cod_database_code               4337126