The cocrystal <i>rac</i>-1-[(<i>N</i>,4-dimethylbenzenesulfonamido)methyl]-2-(diphenylphosphoryl)ferrocene‒<i>rac</i>-1-[(<i>N</i>,4-dimethylbenzenesulfonamido)methyl]-2-(diphenylphosphanyl)ferrocene (0.45/0.55)
Wei, Muh-Mei; Audin, Catherine; Manoury, Eric; Deydier, Eric; Daran, Jean-Claude; Acta Crystallographica Section C 70 (2014) 281–284; doi:10.1107/S2053229614002988

data_2019491
_publ_section_title
;
 The cocrystal
 <i>rac</i>-1-[(<i>N</i>,4-dimethylbenzenesulfonamido)methyl]-2-(diphenylphosphoryl)ferrocene--<i>rac</i>-1-[(<i>N</i>,4-dimethylbenzenesulfonamido)methyl]-2-(diphenylphosphanyl)ferrocene
 (0.45/0.55)
;
_journal_coeditor_code           KU3123
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              281
_journal_page_last               284
_journal_paper_doi               10.1107/S2053229614002988
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Fe (C5 H5) (C26 H5 N O2 P S)]0.55, [Fe (C5 H5) (C26 H25 N O3 P S)]0.45'
_chemical_formula_moiety
'0.55(C31 H30 Fe N O2 P S), 0.45(C31 H30 Fe N O3 P S)'
_chemical_formula_sum            'C31 H30 Fe N O2 P S'
_chemical_formula_weight         574.65
_chemical_name_systematic
'<i>rac</i>-1-[(<i>N</i>,4-Dimethylbenzenesulfonamido)methyl]-2-(diphenylphosphoryl)ferrocene--<i>rac</i>-1-[(<i>N</i>,4-dimethylbenzenesulfonamido)methyl]-2-(diphenylphosphanyl)ferrocene (0.45/0.55)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                108.426(3)
_cell_angle_beta                 101.310(4)
_cell_angle_gamma                96.791(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4675(7)
_cell_length_b                   10.5147(6)
_cell_length_c                   13.1941(8)
_cell_measurement_reflns_used    7259
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.29
_cell_volume                     1325.38(15)
_computing_cell_refinement       'APEX2 (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'APEX2 (Bruker, 2013)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
2012)
and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15594
_diffrn_reflns_theta_full        26.400
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         2.081
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       flattened
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.419
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0355P)^2^+1.2324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                4443
_reflns_number_total             5366
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3123sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1325.38(14)
_cod_database_code               2019491
_cod_database_fobs_code          2019491