A Pb2±binding polychelatogen derived from thionated lactide
Mangalum, A.; Boadi, F.; Masand, S. A.; Lalancette, R. A.; Pietrangelo, A.; RSC Adv. 6 (2016) 74250–; doi:10.1039/C6RA16230D

data_7226181
_publ_section_title
;
 A Pb2+-binding polychelatogen derived from thionated lactide
;
_journal_issue                   78
_journal_name_full               'RSC Adv.'
_journal_page_first              74250
_journal_paper_doi               10.1039/C6RA16230D
_journal_volume                  6
_journal_year                    2016
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C6 H8 O2 S2'
_chemical_formula_sum            'C6 H8 O2 S2'
_chemical_formula_weight         176.24
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-04-28 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8947(2)
_cell_length_b                   8.5141(1)
_cell_length_c                   7.3227(1)
_cell_measurement_reflns_used    6838
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.28
_cell_measurement_theta_min      5.20
_cell_volume                     803.936(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7284
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.270
_diffrn_reflns_theta_min         5.195
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.519
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_correction_T_min  0.453
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.093
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.33(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1463
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0194
_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^)+(0.0313P)^2^+0.1146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0515
_reflns_Friedel_coverage         0.839
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                1455
_reflns_number_total             1463
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra16230d2.cif
_cod_data_source_block           ROGER_a
_cod_database_code               7226181
_shelx_estimated_absorpt_t_min   0.371
_shelx_estimated_absorpt_t_max   0.628
_exptl_absorpt_special_details
'crystal mounted on a Cryoloop using Paratone-N'
_shelx_res_checksum              54296