A dimeric manganese(II) complex bridged by 4-aminobenzoate
Bing-Xin Liu; Duan-Jun Xu; Acta Crystallographica Section E 61 (2005) m2011–m2013; doi:10.1107/S1600536805029016

data_2207064
_publ_section_title
;
 A dimeric manganese(II) complex bridged by 4-aminobenzoate
;
_journal_coeditor_code           SG6030
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2011
_journal_page_last               m2013
_journal_paper_doi               10.1107/S1600536805029016
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Mn2 (C6 H6 N4 S2)2 (C7 H6 N O2)4], 2H2 O'
_chemical_formula_moiety         'C40 H36 Mn2 N12 O8 S4, 2H2 O'
_chemical_formula_sum            'C40 H40 Mn2 N12 O10 S4'
_chemical_formula_weight         1086.96
_chemical_name_systematic
;
di-m-4-aminobenzoato-bis[(4-aminobenzoato)(2,2'-diamino-4,4'-
bithiazole)manganese(II)] dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.916(2)
_cell_angle_beta                 74.203(2)
_cell_angle_gamma                84.889(2)
_cell_formula_units_Z            1
_cell_length_a                   9.1429(8)
_cell_length_b                   10.6796(9)
_cell_length_c                   12.0826(12)
_cell_measurement_reflns_used    4228
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      2.2
_cell_volume                     1130.38(18)
_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 et al., 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_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  0.013
_diffrn_reflns_av_sigmaI/netI    0.024
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5976
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.9
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.31
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.035
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.043P)^2^+0.3658P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.080
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                3582
_reflns_number_total             3923
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg6030.cif
_cod_data_source_block           I
_cod_original_cell_volume        1130.39(18)
_cod_database_code               2207064
_cod_database_fobs_code          2207064