A versatile hard-soft N/S-ligand for metal coordination and cluster formation.
Benson, Callum G. M.; Plajer, Alex J.; García-Rodríguez, Raúl; Bond, Andrew D.; Singh, Sanjay; Gade, Lutz H.; Wright, Dominic S.; Chemical communications (Cambridge, England) 52 (2016) 9683–9686; doi:10.1039/c6cc04805f

data_7124811
_publ_section_title
;
 A versatile hard-soft N/S-ligand for metal coordination and cluster
 formation.
;
_journal_issue                   62
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9683
_journal_page_last               9686
_journal_paper_doi               10.1039/c6cc04805f
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C20 H28 N2 P2 S2 Sn'
_chemical_formula_sum            'C20 H28 N2 P2 S2 Sn'
_chemical_formula_weight         541.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-22 deposited with the CCDC.
2016-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                85.955(2)
_cell_angle_beta                 87.786(2)
_cell_angle_gamma                73.175(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5948(4)
_cell_length_b                   9.7615(4)
_cell_length_c                   14.7996(6)
_cell_measurement_reflns_used    9308
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      68.24
_cell_measurement_theta_min      2.99
_cell_volume                     1185.33(9)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34420
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.432
_diffrn_reflns_theta_min         2.994
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    11.552
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.00452(14)
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0200
_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^)+(0.0218P)^2^+0.8739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0486
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4188
_reflns_number_total             4338
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc04805f2.cif
_cod_data_source_block           DW_B1_0097
_cod_database_code               7124811
_cambridge_user_name             'Alex Plajer'
_cambridge_user_crsid            ajp233
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Raul Garcia-Rodriguez'
_cambridge_crystallographer_crsid rg489
_cambridge_sample_id             AP23
_cambridge_data_id               DW_B1_0097
_shelx_estimated_absorpt_t_min   0.206
_shelx_estimated_absorpt_t_max   0.363
_shelx_res_checksum              54387