<!?tlsb=-0.06pt>Zigzag polymer chains in <i>catena</i>-poly[[[triaqua(isobutyrato-κ<i>O</i>)magnesium(II)]-μ-isobutyrato-κ^2^<i>O</i>:<i>O</i>'] monohydrate]
Malaestean, Iurie L.; Schmitz, Sebastian; Ellern, Arkady; Kögerler, Paul; Acta Crystallographica Section C 69 (2013) 1144–1146; doi:10.1107/S0108270113025043

data_2019174
_publ_section_title
;
 <!?tlsb=-0.06pt>Zigzag polymer chains in
 <i>catena</i>-poly[[[triaqua(isobutyrato-\k<i>O</i>)magnesium(II)]-\m-isobutyrato-\k^2^<i>O</i>:<i>O</i>']
 monohydrate]
;
_journal_coeditor_code           FG3307
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1144
_journal_page_last               1146
_journal_paper_doi               10.1107/S0108270113025043
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Mg (C4 H7 O2)2 (H2 O)3] , H2 O'
_chemical_formula_moiety         'C8 H20 Mg O7, H2 O'
_chemical_formula_sum            'C8 H22 Mg O8'
_chemical_formula_weight         270.57
_chemical_name_systematic
'<i>catena</i>-Poly[[[triaqua(isobutyrato-\k<i>O</i>)magnesium(II)]-\m-isobutyrato-\k^2^<i>O</i>:<i>O</i>'] monohydrate]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'APEX2 v2013.2-0'
_cell_angle_alpha                90
_cell_angle_beta                 90.241(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.808(4)
_cell_length_b                   10.704(3)
_cell_length_c                   9.183(2)
_cell_measurement_temperature    173.(2)
_cell_volume                     1357.2(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'XSHELL (Bruker, 2007)'
_computing_publication_material  'APEX2 (Bruker, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX2 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10631
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0368P)^2^+0.1518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                1721
_reflns_number_total             2403
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3307.cif
_cod_data_source_block           I
_cod_database_code               2019174