Bromo(dithiobenzoato-κ^2^<i>S</i>,<i>S</i>')tris(tetrahydrofuran-κ<i>O</i>)magnesium(II): a redetermination
Grubba, Rafal; Wojnowski, Wieslaw; Baranowska, Katarzyna; Pikies, Jerzy; Acta Crystallographica Section E 62 (2006) m2082–m2083; doi:10.1107/S1600536806030431

data_2210151
_publ_section_title
;Bromo(dithiobenzoato-\k^2^<i>S</i>,<i>S</i>')tris(tetrahydrofuran-\k<i>O</i>)magnesium(II):
 a redetermination
;
_journal_coeditor_code           CI2116
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2082
_journal_page_last               m2083
_journal_paper_doi               10.1107/S1600536806030431
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mg Br (C7 H5 S2) (C4 H8 O)3]'
_chemical_formula_moiety         'C19 H29 Br1 Mg1 O3 S2'
_chemical_formula_sum            'C19 H29 Br Mg O3 S2'
_chemical_formula_weight         473.76
_chemical_name_systematic
;
Bromo(dithiobenzoato-\k^2^S,S')tris(tetrahydrofuran-\kO)magnesium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.154(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.901(4)
_cell_length_b                   14.720(3)
_cell_length_c                   13.0391(17)
_cell_measurement_reflns_used    4135
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.5781
_cell_measurement_theta_min      2.6953
_cell_volume                     2204.8(9)
_computing_cell_refinement
;
CrysAlis CCD
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2005)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2005)
;
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device
;
Kuma KM-4 CCD kappa-axis
;
_diffrn_measurement_device_type  '4-axis \k geometry'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14329
_diffrn_reflns_theta_full        25.1
_diffrn_reflns_theta_max         25.1
_diffrn_reflns_theta_min         3.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.098
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction,  2005)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.079
_refine_diff_density_min         -0.691
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0913P)^2^+8.1437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1811
_reflns_number_gt                3418
_reflns_number_total             3932
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2116.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/c'
_cod_database_code               2210151
_cod_database_fobs_code          2210151