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_7054890
_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 Co N3 O9 S2'
_chemical_formula_sum            'C21 H31 Co N3 O9 S2'
_chemical_formula_weight         592.54
_chemical_name_common
(cobalt(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_gamma                91.873(6)
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_cell_length_b                   9.5953(12)
_cell_length_c                   14.2855(17)
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_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      40.02
_cell_measurement_theta_min      2.68
_cell_volume                     1230.7(3)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
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_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            63891
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_exptl_crystal_colour            pink
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_exptl_crystal_description       plates
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         12950
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_refine_ls_R_factor_all          0.0344
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+0.3169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0720
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_reflns_number_gt                11020
_reflns_number_total             12950
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7054889--7054891.cif.'
_cod_database_code               7054890
_shelx_estimated_absorpt_t_min   0.792
_shelx_estimated_absorpt_t_max   0.931
_shelxl_version_number           2013-4
_shelx_res_checksum              81542