Bis(dithiobenzoato-κ^2^<i>S</i>,<i>S</i>')bis(tetrahydrofuran-κ<i>O</i>)magnesium(II)
Grubba, Rafal; Wojnowski, Wieslaw; Baranowska, Katarzyna; Baum, Elke; Pikies, Jerzy; Acta Crystallographica Section E 62 (2006) m2080–m2081; doi:10.1107/S1600536806030339

data_2210150
_publ_section_title
Bis(dithiobenzoato-\k^2^<i>S</i>,<i>S</i>')bis(tetrahydrofuran-\k<i>O</i>)magnesium(II)
_journal_coeditor_code           CI2115
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2080
_journal_page_last               m2081
_journal_paper_doi               10.1107/S1600536806030339
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mg (C7 H5 S2)2 (C4 H8 O)2]'
_chemical_formula_moiety         'C22 H26 Mg1 O2 S4'
_chemical_formula_sum            'C22 H26 Mg O2 S4'
_chemical_formula_weight         474.98
_chemical_name_systematic
;
Bis(dithiobenzoato-\k^2^S,S')bis(tetrahydrofuran-\kO)magnesium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.287(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3846(9)
_cell_length_b                   14.3899(9)
_cell_length_c                   20.0275(15)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1.5
_cell_volume                     2416.4(4)
_computing_cell_refinement       'IPDS Software'
_computing_data_collection       'IPDS Software (Stoe & Cie, 1997)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10590
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[X-RED32 (Stoe & Cie, 1997); crystal shape approximated by a polyhedron
with 13 faces]
;
_exptl_crystal_colour            red--orange
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.845
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0526P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                2373
_reflns_number_total             4201
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2115.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C22 H26 Mg1 O2 S4'
_cod_database_code               2210150
_cod_database_fobs_code          2210150