1,4-Benzenedisulfonic acid (H2BDS) as terephthalic acid analogue for the preparation of coordination polymers: the examples of M(BDS)(NMP)3(M = Mn, Fe, Co; NMP = N-methylpyrrolidone)
Zitzer, Christina; Muesmann, Thomas W. T.; Christoffers, Jens; Wickleder, Mathias S.; New J. Chem. 39 (2015) 6117–; doi:10.1039/C5NJ00223K

data_7054889
_publ_section_title
;
 1,4-Benzenedisulfonic acid (H2BDS) as terephthalic acid analogue for the
 preparation of coordination polymers: the examples of M(BDS)(NMP)3(M =
 Mn, Fe, Co; NMP = N-methylpyrrolidone)
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              6117
_journal_paper_doi               10.1039/C5NJ00223K
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C21 H31 Fe N3 O9 S2'
_chemical_formula_sum            'C21 H31 Fe N3 O9 S2'
_chemical_formula_weight         589.46
_chemical_name_common
(iron(II)-benzenedisulfonate)(N-methylpyrrolidone)
_chemical_properties_physical    Moisture-sensitive
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-13 deposited with the CCDC.
2015-05-27 downloaded from the CCDC.
;
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_cell_angle_beta                 98.050(3)
_cell_angle_gamma                92.029(2)
_cell_formula_units_Z            2
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_cell_length_b                   9.6075(5)
_cell_length_c                   14.3241(8)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      40.26
_cell_measurement_theta_min      3.70
_cell_volume                     1236.62(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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
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_diffrn_reflns_av_unetI/netI     0.0179
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_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.583
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_exptl_crystal_description       blocks
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_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.152
_refine_diff_density_max         1.661
_refine_diff_density_min         -0.737
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         13013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0278
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_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^)+(0.0394P)^2^+0.1595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0705
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11455
_reflns_number_total             13013
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           c:\cz416\cz416
_cod_depositor_comments
'Adding full bibliography for 7054889--7054891.cif.'
_cod_database_code               7054889
_shelx_estimated_absorpt_t_min   0.794
_shelx_estimated_absorpt_t_max   0.884
_shelxl_version_number           2013-4
_shelx_res_checksum              70506