Tetraphenylphosphonium [2-(mercaptomethylcarbonylamino)-<i>N</i>-(2-methylaminophenyl)ethanamido(4{-})-κ^4^<i>S</i>,<i>N</i>,<i>N</i>',<i>N</i>'']oxorhenate(V)
Le Gal, Julien; Benoist, Éric; Gressier, Marie; Bélanger-Gariépy, Francine; Beauchamp, André L.; Acta Crystallographica Section E 63 (2007) m868–m869; doi:10.1107/S1600536807008070

data_2212619
_publ_section_title
;Tetraphenylphosphonium
 [2-(mercaptomethylcarbonylamino)-<i>N</i>-(2-methylaminophenyl)ethanamido(4{-})-\k^4^<i>S</i>,<i>N</i>,<i>N</i>',<i>N</i>'']oxorhenate(V)
;
_journal_coeditor_code           KJ2047
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m868
_journal_page_last               m869
_journal_paper_doi               10.1107/S1600536807008070
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C24 H20 P) [Re (C11 H11 N3 O3 S) O]'
_chemical_formula_moiety         'C24 H20 P + , C11 H11 N3 O3 Re S -'
_chemical_formula_sum            'C35 H31 N3 O3 P Re S'
_chemical_formula_weight         790.86
_chemical_name_systematic
;
Tetraphenylphosphonium
[2-(mercaptomethylcarbonylamino)-N-(2-methylaminophenyl)ethanamido(4-)-
\k^4^S,N,N',N'']oxorhenate(V)
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.7000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7077(2)
_cell_length_b                   12.5262(2)
_cell_length_c                   19.4526(3)
_cell_measurement_reflns_used    5687
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.61
_cell_measurement_theta_min      3.46
_cell_volume                     3144.62(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker SMART 2K/PLATFORM'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20287
_diffrn_reflns_theta_full        72.93
_diffrn_reflns_theta_max         72.93
_diffrn_reflns_theta_min         3.42
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.986
_exptl_absorpt_correction_T_max  0.138
_exptl_absorpt_correction_T_min  0.057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.666
_refine_diff_density_min         -1.879
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0674P)^2^+1.2591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                5633
_reflns_number_total             6047
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2047.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3144.62(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212619
_cod_database_fobs_code          2212619