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_7218510
_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         'C14 H22 Mn N2 O8 S2'
_chemical_formula_sum            'C14 H22 Mn N2 O8 S2'
_chemical_formula_weight         465.40
_chemical_name_common
manganese(II)-benzenedisulfonate-dimethylacetamide
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.606(2)
_cell_angle_beta                 88.941(2)
_cell_angle_gamma                82.364(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3600(4)
_cell_length_b                   9.8494(4)
_cell_length_c                   10.3475(5)
_cell_measurement_temperature    120(2)
_cell_volume                     935.35(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            25447
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.067
_diffrn_reflns_theta_min         2.108
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.406
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SAINT'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_description       plates
_exptl_crystal_F_000             482
_exptl_crystal_size_max          1.128
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.037
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         8169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0555P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1002
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6324
_reflns_number_total             8169
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01618a1.cif
_cod_data_source_block           c:\cz318a\cz318
_cod_depositor_comments
'Adding full bibliography for 7218507--7218511.cif.'
_cod_database_code               7218510
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O2(0.75) C21(0.75) C22(0.75) H22A(0.75) H22B(0.75) H22C(0.75)
 N2(0.75) C23(0.75) H23A(0.75) H23B(0.75) H23C(0.75) C24(0.75) H24A(0.75)
 H24B(0.75) H24C(0.75) N2A(0.25) C21A(0.25) C22A(0.25) C24A(0.25) O2A(0.25)
 C23A(0.25)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6)
3.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_shelx_res_checksum              13920
_olex2_submission_special_instructions 'No special instructions were received'