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_7124810
_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         'C16 H34 Mg N2 O2 P2 S2'
_chemical_formula_sum            'C16 H34 Mg N2 O2 P2 S2'
_chemical_formula_weight         436.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 97.7952(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2446(2)
_cell_length_b                   10.2823(2)
_cell_length_c                   17.0713(3)
_cell_measurement_reflns_used    13678
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2303.37(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21092
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.627
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         5117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0259P)^2^+1.5373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0786
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4329
_reflns_number_total             5117
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc04805f2.cif
_cod_data_source_block           dw_k3_0044
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7124810
_cambridge_user_name             'Callum Benson'
_cambridge_user_crsid            cgmb3
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             CB147
_cambridge_data_id               DW_K3_0044
_shelx_estimated_absorpt_t_min   0.821
_shelx_estimated_absorpt_t_max   0.905
_shelx_res_checksum              70687