<i>catena</i>-Poly[[[diaqua(2,2'-diamino-4,4'-bithiazole-κ^2^<i>N</i>,<i>N</i>')manganese(II)]-μ-terephthalato-κ^2^<i>O</i>:<i>O</i>'] dihydrate]
Bing-Xin Liu; Hang-Qun Ge; Duan-Jun Xu; Acta Crystallographica Section E 62 (2006) m1439–m1441; doi:10.1107/S160053680601899X

data_2209304
_publ_section_title
;<i>catena</i>-Poly[[[diaqua(2,2'-diamino-4,4'-bithiazole-\k^2^<i>N</i>,<i>N</i>')manganese(II)]-\m-terephthalato-\k^2^<i>O</i>:<i>O</i>']
 dihydrate]
;
_journal_coeditor_code           SG2028
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1439
_journal_page_last               m1441
_journal_paper_doi               10.1107/S160053680601899X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Mn (C8 H4 O4) (C6 H6 N4 S2) (H2 O1)2], 2H2 O'
_chemical_formula_moiety         'C14 H14 Mn N4 O6 S2, 2H2 O'
_chemical_formula_sum            'C14 H18 Mn N4 O8 S2'
_chemical_formula_weight         489.38
_chemical_name_systematic
;catena-Poly[[[(2,2'-diamino-4,4'-bithiazole-\k^2^N,N')diaquamanganese(II)]-\m-
terephthalato-\k^2^O:O']
 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                111.146(13)
_cell_angle_beta                 96.060(11)
_cell_angle_gamma                111.332(14)
_cell_formula_units_Z            2
_cell_length_a                   10.0666(12)
_cell_length_b                   10.2989(14)
_cell_length_c                   11.5496(15)
_cell_measurement_reflns_used    3480
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2.5
_cell_volume                     1000.9(3)
_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 10.0
_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  0.015
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5305
_diffrn_reflns_theta_full        25.2
_diffrn_reflns_theta_max         25.2
_diffrn_reflns_theta_min         2.5
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.034
_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^)+(0.0346P)^2^+0.6656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.078
_refine_ls_wR_factor_ref         0.082
_reflns_number_gt                3085
_reflns_number_total             3550
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2028.cif
_cod_data_source_block           I
_cod_database_code               2209304
_cod_database_fobs_code          2209304