Poly[bis(<i>N</i>,<i>N</i>-dimethylformamide-κ<i>O</i>)(μ~4~-naphthalene-1,5-disulfonato)magnesium(II)]
Borkowski, Lauren A.; Banerjee, Debasis; Parise, John B.; Acta Crystallographica Section E 66 (2010) m691–m692; doi:10.1107/S1600536810017952

data_2226317
_publ_section_title
;
 Poly[bis(<i>N</i>,<i>N</i>-dimethylformamide-\k<i>O</i>)(\m~4~-naphthalene-1,5-disulfonato)magnesium(II)]
;
_journal_coeditor_code           WM2328
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m691
_journal_page_last               m692
_journal_paper_doi               10.1107/S1600536810017952
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mg (C10 H6 O6 S2) (C3 H7 N O)2]'
_chemical_formula_moiety         'C16 H20 Mg N2 O8 S2'
_chemical_formula_sum            'C16 H20 Mg N2 O8 S2'
_chemical_formula_weight         456.79
_chemical_name_systematic
;
Poly[bis(<i>N</i>,<i>N</i>-dimethylformamide-\k<i>O</i>)(\m~4~-
naphthalene-1,5-disulfonato)magnesium(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                85.1580(10)
_cell_angle_beta                 75.6380(10)
_cell_angle_gamma                79.5010(10)
_cell_formula_units_Z            1
_cell_length_a                   5.1328(2)
_cell_length_b                   9.3890(4)
_cell_length_c                   10.4029(4)
_cell_measurement_reflns_used    4827
_cell_measurement_temperature    100
_cell_measurement_theta_max      17.133
_cell_measurement_theta_min      2.414
_cell_volume                     477.13(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'CrystalMaker (CrystalMaker, 2009)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'APS Sector 15'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8811
_diffrn_reflns_theta_full        14.97
_diffrn_reflns_theta_max         14.97
_diffrn_reflns_theta_min         1.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             238
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.511
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         1961
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.2091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                1721
_reflns_number_total             1961
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2328.cif
_cod_data_source_block           I
_cod_database_code               2226317
_cod_database_fobs_code          2226317