<i>catena</i>-Poly[[[2-(1,3-thiazol-4-yl)-1<i>H</i>-benzimidazole]manganese(II)]-μ-oxalato]
Liang, Peng; Huang, Li-Ning; Yin, Xian-Hong; Acta Crystallographica Section E 69 (2013) m522–; doi:10.1107/S1600536813023428

data_2238580
_publ_section_title
;
 <i>catena</i>-Poly[[[2-(1,3-thiazol-4-yl)-1<i>H</i>-benzimidazole]manganese(II)]-\m-oxalato]
;
_journal_coeditor_code           XU5729
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m522
_journal_paper_doi               10.1107/S1600536813023428
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Mn (C2 O4) (C10 H7 N3 S)]'
_chemical_formula_moiety         'C12 H7 Mn N3 O4 S'
_chemical_formula_sum            'C12 H7 Mn N3 O4 S'
_chemical_formula_weight         344.21
_chemical_name_systematic
<i>catena</i>-Poly[[[2-(1,3-thiazol-4-yl)-1<i>H</i>-benzimidazole]manganese(II)]-\m-oxalato]
_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                 113.500(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.374(2)
_cell_length_b                   17.834(5)
_cell_length_c                   8.926(2)
_cell_measurement_reflns_used    5023
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.37
_cell_volume                     1368.4(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7273
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  0.8758
_exptl_absorpt_correction_T_min  0.8132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+0.5684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                2221
_reflns_number_total             2412
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5729.cif
_cod_data_source_block           I
_cod_original_cell_volume        1368.5(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238580
_cod_database_fobs_code          2238580