Synthesis and Characterization of Bis(arenethiolato)magnesium Complexes with Intramolecular Coordination. X-ray Structure of [Mg{S(C6H4-2-CH2NMe2)}2]2
Maurits D. Janssen; Remco van der Rijst; Anthony L. Spek; David M. Grove; Gerard van Koten; Inorganic Chemistry 35 (1996) 3436–3439; doi:10.1021/ic951288+

data_4327713
_publ_section_title
;
 Synthesis and Characterization of Bis(arenethiolato)magnesium Complexes
 with Intramolecular Coordination. X-ray Structure of
 [Mg{S(C6H4-2-CH2NMe2)}2]2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3436
_journal_page_last               3439
_journal_paper_doi               10.1021/ic951288+
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C36 H48 Mg2 N4 S4'
_chemical_formula_weight         713.64
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.455(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1464(14)
_cell_length_b                   20.254(5)
_cell_length_c                   10.1420(15)
_cell_measurement_temperature    150(2)
_cell_volume                     1819.3(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1066
_diffrn_reflns_av_sigmaI/netI    0.1431
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11949
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.328
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             760
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.946
_refine_ls_goodness_of_fit_obs   1.119
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_obs          0.0660
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0632P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1494
_refine_ls_wR_factor_obs         0.1264
_reflns_number_observed          2209
_reflns_number_total             4162
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9512882B.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0632P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.0632P)^2^+0.0000P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1819.4(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4327713