1,2,4,5-Benzenetetrasulfonic acid and 1,4-benzenedisulfonic acid as sulfo analogues of pyromellitic and terephthalic acids for building coordination polymers of manganese
Zitzer, Christina; Muesmann, Thomas W. T.; Christoffers, Jens; Schwickert, Christian; Pöttgen, Rainer; Wickleder, Mathias S.; CrystEngComm 16 (2014) 11064–; doi:10.1039/C4CE01618A

data_7218507
_publ_section_title
;
 1,2,4,5-Benzenetetrasulfonic acid and 1,4-benzenedisulfonic acid as sulfo
 analogues of pyromellitic and terephthalic acids for building
 coordination polymers of manganese
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              11064
_journal_paper_doi               10.1039/C4CE01618A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C12 H16 Mn N2 O14 S4, 2(C2 H8 N)'
_chemical_formula_sum            'C16 H32 Mn N4 O14 S4'
_chemical_formula_weight         687.64
_chemical_name_common
(dimethylammonium)(manganese(II)-(benezenetetrasulfonate))(dimethylfornamide)
_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                 97.746(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4202(5)
_cell_length_b                   16.8486(6)
_cell_length_c                   9.1845(5)
_cell_measurement_temperature    296(2)
_cell_volume                     1444.44(12)
_computing_cell_refinement       'IPDS I (Stoe & Cie)'
_computing_data_collection       'IPDS I (Stoe & Cie)'
_computing_data_reduction        'X-RED 1.22 (Stoe & Cie 2001)'
_computing_molecular_graphics    'Diamond 3.2e (Brandenburg 2010)'
_computing_publication_material  'SHELX-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'IPDS-I, Stoe & Cie'
_diffrn_measurement_method       '\f and \w 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  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22160
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.8945
_exptl_absorpt_correction_T_min  0.8739
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED 1.22 (Stoe & Cie 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0485P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                2330
_reflns_number_total             3560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01618a1.cif
_cod_data_source_block           c:\cz207\cz207
_cod_depositor_comments
'Adding full bibliography for 7218507--7218511.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7218507