Bis(2-anilinobenzoato-κ<i>O</i>)diaqua(2,2'-diamino-4,4'-bi-1,3-thiazole-κ^2^<i>N</i>^1^,<i>N</i>^1'^)magnesium(II)
Bing-Xin Liu; Jian-Yong Yu; Duan-Jun Xu; Acta Crystallographica Section E 62 (2006) m231–m232; doi:10.1107/S1600536806000420

data_2208096
_publ_section_title
Bis(2-anilinobenzoato-\k<i>O</i>)diaqua(2,2'-diamino-4,4'-bi-1,3-thiazole-\k^2^<i>N</i>^1^,<i>N</i>^1'^)magnesium(II)
_journal_coeditor_code           IS6175
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m231
_journal_page_last               m232
_journal_paper_doi               10.1107/S1600536806000420
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mg (C13 H10 N O2)2 (C6 H6 N4 S2) (H2 O)2]'
_chemical_formula_moiety         'C32 H30 Mg N6 O6 S2'
_chemical_formula_sum            'C32 H30 Mg N6 O6 S2'
_chemical_formula_weight         683.05
_chemical_name_systematic
;
Bis(2-anilinobenzoato-\kO)diaqua(2,2'-diamino-4,4'-bi-1,3-thiazole-
\k^2^N^1^,N^1'^)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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.3200(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0151(3)
_cell_length_b                   19.8832(4)
_cell_length_c                   12.0345(3)
_cell_measurement_reflns_used    7560
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.8
_cell_volume                     3318.30(13)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_sigmaI/netI    0.064
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23565
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.123
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.2965P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.112
_refine_ls_wR_factor_ref         0.137
_reflns_number_gt                4001
_reflns_number_total             7620
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is6175.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208096
_cod_database_fobs_code          2208096