<i>catena</i>-Poly[[triaquamagnesium]-μ~2~-malonato]
de Klijn, Tim; Lutz, Martin; Acta Crystallographica Section E 70 (2014) m25–m26; doi:10.1107/S1600536813034193

data_2239142
_publ_section_title
;
 <i>catena</i>-Poly[[triaquamagnesium]-\m~2~-malonato]
;
_journal_coeditor_code           KJ2236
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m25
_journal_page_last               m26
_journal_paper_doi               10.1107/S1600536813034193
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Mg (C3 H2 O4) (H2 O)3]'
_chemical_formula_moiety         'C3 H8 Mg O7'
_chemical_formula_sum            'C3 H8 Mg O7'
_chemical_formula_weight         180.40
_chemical_name_systematic
;
<i>catena</i>-Poly[[triaquamagnesium]-\m~2~-malonato]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8109(15)
_cell_length_b                   5.9314(4)
_cell_length_c                   6.0920(4)
_cell_measurement_reflns_used    6736
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.06
_cell_volume                     715.85(9)
_computing_cell_refinement       '<i>Peakref</i> (Schreurs, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction
'<i>Eval15</i> (Schreurs <i>et al.</i>, 2010) and SADABS (Sheldrick, 2012)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and <i>DRAWxtl</i> (Finger <i>et al.</i>, 2007)'
_computing_publication_material  'manual editing of the SHELXL output'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXT</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7334
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         2.056
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.216
_refine_ls_abs_structure_details
;
Flack parameter determined using 674 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.00(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1603
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0234
_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^)+(0.0408P)^2^+0.0476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0608
_reflns_number_gt                1533
_reflns_number_total             1603
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2236sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        715.84(9)
_cod_database_code               2239142
_cod_database_fobs_code          2239142
_shelx_hkl_checksum              5390
_shelx_res_checksum              97415
_shelxl_version_number           2.013