Thiophosphorylated bis-thioureas for competitive bulk liquid membrane transport of some metal ions
Babashkina, Maria G.; Safin, Damir A.; Robeyns, Koen; Brzuszkiewicz, Anna; Kozlowski, Henryk; Garcia, Yann; CrystEngComm 14 (2012) 1324–; doi:10.1039/c1ce06244a

data_7207213
_publ_section_title
;
 Thiophosphorylated bis-thioureas for competitive bulk liquid membrane
 transport of some metal ions
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1324
_journal_paper_doi               10.1039/c1ce06244a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety
'C26 H40 N4 O5 P2 S4, 0.24(C2 H4 Cl4), 0.36(C Cl2), 0.71(H)'
_chemical_formula_sum            'C26.83 H41.66 Cl1.67 N4 O5 P2 S4'
_chemical_formula_weight         749.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.00
_cell_angle_beta                 131.65(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.051(11)
_cell_length_b                   15.013(8)
_cell_length_c                   15.837(8)
_cell_measurement_reflns_used    3797
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.79
_cell_measurement_theta_min      3.07
_cell_volume                     3740(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Kuma KM4CCD \k-axis diffractometer'
_diffrn_measurement_method       \w
_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  0.0773
_diffrn_reflns_av_sigmaI/netI    0.1017
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15187
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9878
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4278
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1254P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2027
_refine_ls_wR_factor_ref         0.2232
_reflns_number_gt                2283
_reflns_number_total             4278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce06244a.txt
_cod_data_source_block           1
_cod_original_cell_volume        3740(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7207213