<i>catena</i>-Poly[[diaquamagnesium(II)]-bis(μ-5-ammonioisophthalato-κ^2^<i>O</i>^1^:<i>O</i>^3^)]
Wu, Cheng-You; Lin, Chia-Her; Acta Crystallographica Section E 66 (2010) m1437–; doi:10.1107/S1600536810040250

data_2227797
_publ_section_title
;
 <i>catena</i>-Poly[[diaquamagnesium(II)]-bis(\m-5-ammonioisophthalato-\k^2^<i>O</i>^1^:<i>O</i>^3^)]
;
_journal_coeditor_code           LH5144
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1437
_journal_paper_doi               10.1107/S1600536810040250
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mg (C8 H6 N O4)2 (H2 O)2]'
_chemical_formula_moiety         'C16 H16 Mg N2 O10'
_chemical_formula_sum            'C16 H16 Mg N2 O10'
_chemical_formula_weight         420.62
_chemical_name_systematic
;
<i>catena</i>-Poly[[diaquamagnesium(II)]-bis(\m-5-ammonioisophthalato-
\k^2^<i>O</i>^1^:<i>O</i>^3^)]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 94.730(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.9987(2)
_cell_length_b                   9.9434(3)
_cell_length_c                   11.3809(3)
_cell_measurement_reflns_used    1773
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.1267
_cell_measurement_theta_min      2.7242
_cell_volume                     789.31(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2010)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII 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
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6693
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.9855
_exptl_absorpt_correction_T_min  0.9819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1963
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0686P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                1228
_reflns_number_total             1963
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5144.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2227797
_cod_database_fobs_code          2227797