Bis(2-amino-5-benzyl-3-eth-oxy-carbonyl-4,5,6,7-tetra-hydro-thieno[3,2-c]pyridin-5-ium) bis-(4-meth-oxy-phen-yl)di-phos-phon-ate.
Akkurt, Mehmet; Mague, Joel T.; Mohamed, Shaaban K.; Younes, Sabry H. H.; Albayati, Mustafa R.; Acta crystallographica. Section E, Structure reports online 70 (2014) o348–9; doi:10.1107/S1600536814003766

data_2311220
_publ_section_title
;
 Bis(2-amino-5-benzyl-3-eth-oxy-carbonyl-4,5,6,7-tetra-hydro-thieno[3,2-c]pyridin-5-ium)
 bis-(4-meth-oxy-phen-yl)di-phos-phon-ate.
;
_journal_coeditor_code           RZ5105
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Structure reports online'
_journal_page_first              o348
_journal_page_last               9
_journal_paper_doi               10.1107/S1600536814003766
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '2C17 H21 N2 O2 S +, C14 H14 O7 P2 2-'
_chemical_formula_moiety         '2(C17 H21 N2 O2 S +), C14 H14 O7 P2 2-'
_chemical_formula_sum            'C48 H56 N4 O11 P2 S2'
_chemical_formula_weight         991.05
_chemical_name_systematic
'Bis(2-amino-5-benzyl-3-ethoxycarbonyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium) bis(4-methoxyphenyl)diphosphonate'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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   mixed
_cell_angle_alpha                90
_cell_angle_beta                 114.3270(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.9420(9)
_cell_length_b                   10.8718(7)
_cell_length_c                   16.0773(10)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.3391
_cell_measurement_theta_min      2.3328
_cell_volume                     2379.8(3)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2013)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2013)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2013)'
_computing_molecular_graphics    '<i>ORTEP-3 for Windows</i> (Farrugia, 2012)'
_computing_publication_material  '<i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL-2013</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41576
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2013)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.620
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5955
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+1.6086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                4481
_reflns_number_total             5955
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz5105sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311220