A new two-dimensional manganese(II) coordination polymer based on thiophene-3,4-dicarboxylic acid
Wang, Gui-Xia; Shang, Li-Li; Li, Zhao-Hao; Zhao, Bang-Tun; Acta Crystallographica Section C 70 (2014) 715–717; doi:10.1107/S205322961401417X

data_2019606
_publ_section_title
;
 A new two-dimensional manganese(II) coordination polymer based on
 thiophene-3,4-dicarboxylic acid
;
_journal_coeditor_code           FA3345
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              715
_journal_page_last               717
_journal_paper_doi               10.1107/S205322961401417X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Mn (C6 H2 O4 S)]'
_chemical_formula_moiety         'C6 H2 Mn O4 S'
_chemical_formula_sum            'C6 H2 Mn O4 S'
_chemical_formula_weight         225.08
_chemical_name_systematic
;
Poly[(\m~5~-thiophene-3,4-dicarboxylato)manganese(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.044(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.608(4)
_cell_length_b                   26.40(2)
_cell_length_c                   6.123(5)
_cell_measurement_reflns_used    1490
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      3.09
_cell_volume                     704.1(10)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1773
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.132
_exptl_absorpt_correction_T_max  0.7993
_exptl_absorpt_correction_T_min  0.4902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0246
_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^)+(0.0398P)^2^+1.3961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                637
_reflns_number_total             665
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3345sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        704.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2019606
_cod_database_fobs_code          2019606