##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section C. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section C, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     'APEX2 v2013.2-0'
_database_code_depnum_ccdc_archive     'CCDC 960018'
_chemical_name_systematic
;\
catena-Poly[[[triaqua(isobutyrato-κO)magnesium(II)]-μ-\
isobutyrato-κ²O:O'] monohydrate]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C8 H20 Mg O7, H2 O'
_chemical_formula_sum     'C8 H22 Mg O8'
_chemical_formula_iupac     '[Mg (C4 H7 O2)2 (H2 O)3] , H2 O'
_chemical_formula_weight     270.57
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     13.808(4)
_cell_length_b     10.704(3)
_cell_length_c     9.183(2)
_cell_angle_alpha     90
_cell_angle_beta     90.241(4)
_cell_angle_gamma     90
_cell_volume     1357.2(6)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min     ?
_cell_measurement_theta_max     ?
_cell_measurement_temperature     173.(2)
_exptl_crystal_description     needle
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.32
_exptl_crystal_size_mid     0.08
_exptl_crystal_size_min     0.06
_exptl_crystal_density_diffrn     1.324
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     584
_exptl_absorpt_coefficient_mu     0.156
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.95
_exptl_absorpt_correction_T_max     0.99
_exptl_special_details
;
A X-ray quality crystal was selected under ambient conditions and covered with
Paratone oil. The crystal was mounted and centered in the X-ray beam by using a
video camera. The crystal evaluation and data collection were performed on
APEX2 CCD diffractometer with the detector to crystal distance of 5 cm.
The initial cell constants were obtained from three series of OMEGA scans at
different starting angles. Each series consisted of 30 frames collected at
intervals of 0.3 in a 10 range about OMEGA with the exposure time of 10 s per
frame. The obtained reflections were successfully indexed by an automated
indexing routine built to APEX2 program package. The final cell
constants were calculated from a set of strong reflections from the actual
data collection.
The data were collected using the full sphere routine by collecting four sets
of frames with 0.3 scans in ω with an exposure time of 10 sec per frame until
a resolution of 0.69 Å. Data were truncated to the resolution with
statistically reasonable R.
;
_diffrn_ambient_temperature     173.(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     ?
_diffrn_radiation_monochromator     ?
_diffrn_measurement_device_type     'Bruker APEX2 CCD area-detector'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     10631
_diffrn_reflns_av_R_equivalents     0.0766
_diffrn_reflns_av_sigmaI/netI     0.0615
_diffrn_reflns_theta_min     2.41
_diffrn_reflns_theta_max     25.04
_diffrn_reflns_theta_full     25.04
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -10
_diffrn_reflns_limit_l_max     10
_refine_special_details
;
Final results were tested with CHECKCIF routine and all A-warnings (if any) were
addressed on the very top of this file.
;
_reflns_number_total     2403
_reflns_number_gt     1721
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0701
_refine_ls_R_factor_gt     0.0420
_refine_ls_wR_factor_gt     0.0824
_refine_ls_wR_factor_ref     0.0924
_refine_ls_goodness_of_fit_ref     1.028
_refine_ls_restrained_S_all     1.028
_refine_ls_number_reflns     2403
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0368P)²+0.1518P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.207
_refine_diff_density_min     -0.258
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2009)'
_computing_cell_refinement     'SAINT (Bruker, 2009)'
_computing_data_reduction     'SAINT (Bruker, 2009)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'XSHELL (Bruker, 2007)'
_computing_publication_material     'APEX2 (Bruker, 2009)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Mg Mg1 0.12438(5) 0.33018(6) -0.00388(8) 0.0143(2) Uani d . 1 . .
    C C1 0.19482(17) 0.5987(2) 0.0682(2) 0.0177(5) Uani d . 1 . .
    C C2 0.29819(17) 0.5696(2) 0.1128(3) 0.0220(6) Uani d . 1 . .
    H H2 0.3156 0.4866 0.0705 0.026 Uiso calc R 1 . .
    C C3 0.3031(2) 0.5581(3) 0.2777(3) 0.0431(8) Uani d . 1 . .
    H H3A 0.2835 0.6374 0.3221 0.065 Uiso calc R 1 . .
    H H3B 0.3696 0.5382 0.3074 0.065 Uiso calc R 1 . .
    H H3C 0.2595 0.4914 0.3098 0.065 Uiso calc R 1 . .
    C C4 0.37052(19) 0.6644(2) 0.0576(3) 0.0347(7) Uani d . 1 . .
    H H4A 0.363 0.6739 -0.048 0.052 Uiso calc R 1 . .
    H H4B 0.4364 0.6358 0.0798 0.052 Uiso calc R 1 . .
    H H4C 0.3591 0.745 0.1052 0.052 Uiso calc R 1 . .
    C C5 0.24982(16) 0.1865(2) 0.2312(3) 0.0161(5) Uani d . 1 . .
    C C6 0.33175(18) 0.1333(2) 0.1417(3) 0.0263(6) Uani d . 1 . .
    H H6 0.3064 0.1188 0.0409 0.032 Uiso calc R 1 . .
    C C7 0.3687(2) 0.0102(2) 0.1985(3) 0.0425(8) Uani d . 1 . .
    H H7A 0.3982 0.0225 0.2946 0.064 Uiso calc R 1 . .
    H H7B 0.4172 -0.0233 0.1313 0.064 Uiso calc R 1 . .
    H H7C 0.3147 -0.0488 0.2064 0.064 Uiso calc R 1 . .
    C C8 0.4127(2) 0.2271(3) 0.1311(4) 0.0644(11) Uani d . 1 . .
    H H8A 0.435 0.2494 0.2292 0.097 Uiso calc R 1 . .
    H H8B 0.3893 0.3021 0.081 0.097 Uiso calc R 1 . .
    H H8C 0.4665 0.1907 0.0763 0.097 Uiso calc R 1 . .
    O O1 0.17124(12) 0.70709(14) 0.03443(19) 0.0284(4) Uani d . 1 . .
    O O2 0.13337(11) 0.50954(14) 0.07277(16) 0.0189(4) Uani d . 1 . .
    O O3 0.03266(13) 0.39687(15) -0.17316(18) 0.0167(4) Uani d . 1 . .
    O O4 -0.00138(13) 0.29858(16) 0.1149(2) 0.0192(4) Uani d . 1 . .
    O O5 0.10061(14) 0.14380(14) -0.08897(19) 0.0175(4) Uani d . 1 . .
    O O6 0.19584(11) 0.26861(14) 0.17328(16) 0.0185(4) Uani d . 1 . .
    O O7 0.23989(11) 0.15100(14) 0.36010(16) 0.0182(4) Uani d . 1 . .
    O O8 0.09656(14) 0.93926(17) 0.10880(19) 0.0245(4) Uani d . 1 . .
    H H1W 0.135(3) 0.878(3) 0.094(4) 0.075(12) Uiso d . 1 . .
    H H2W 0.117(2) 0.993(3) 0.042(3) 0.051(9) Uiso d . 1 . .
    H H3W -0.022(2) 0.428(3) -0.138(3) 0.042(9) Uiso d . 1 . .
    H H4W 0.055(2) 0.454(3) -0.228(3) 0.047(9) Uiso d . 1 . .
    H H5W -0.0019(18) 0.246(2) 0.169(3) 0.022(8) Uiso d . 1 . .
    H H6W -0.064(2) 0.297(3) 0.069(3) 0.066(11) Uiso d . 1 . .
    H H7W 0.037(2) 0.123(2) -0.108(3) 0.043(9) Uiso d . 1 . .
    H H8W 0.130(2) 0.155(2) -0.168(3) 0.038(9) Uiso d . 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Mg1 O6 . 2.0103(17) ?
    Mg1 O7 4_565 2.0399(17) ?
    Mg1 O2 . 2.0485(17) ?
    Mg1 O4 . 2.0824(19) ?
    Mg1 O3 . 2.1245(18) ?
    Mg1 O5 . 2.1671(18) ?
    Mg1 H8W . 2.41(3) ?
    C1 O1 . 1.244(3) ?
    C1 O2 . 1.278(3) ?
    C1 C2 . 1.516(3) ?
    C2 C4 . 1.513(3) ?
    C2 C3 . 1.520(3) ?
    C2 H2 . 1.0 ?
    C3 H3A . 0.98 ?
    C3 H3B . 0.98 ?
    C3 H3C . 0.98 ?
    C4 H4A . 0.98 ?
    C4 H4B . 0.98 ?
    C4 H4C . 0.98 ?
    C5 O7 . 1.252(3) ?
    C5 O6 . 1.268(3) ?
    C5 C6 . 1.512(3) ?
    C6 C7 . 1.505(3) ?
    C6 C8 . 1.506(4) ?
    C6 H6 . 1.0 ?
    C7 H7A . 0.98 ?
    C7 H7B . 0.98 ?
    C7 H7C . 0.98 ?
    C8 H8A . 0.98 ?
    C8 H8B . 0.98 ?
    C8 H8C . 0.98 ?
    O3 H3W . 0.88(3) ?
    O3 H4W . 0.85(3) ?
    O4 H5W . 0.75(3) ?
    O4 H6W . 0.96(3) ?
    O5 H7W . 0.92(3) ?
    O5 H8W . 0.84(3) ?
    O7 Mg1 4_566 2.0399(17) ?
    O8 H1W . 0.85(4) ?
    O8 H2W . 0.89(3) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O6 Mg1 O7 . 4_565 98.37(7) ?
    O6 Mg1 O2 . . 90.02(7) ?
    O7 Mg1 O2 4_565 . 94.10(7) ?
    O6 Mg1 O4 . . 86.00(8) ?
    O7 Mg1 O4 4_565 . 173.09(8) ?
    O2 Mg1 O4 . . 91.24(7) ?
    O6 Mg1 O3 . . 172.47(8) ?
    O7 Mg1 O3 4_565 . 89.08(8) ?
    O2 Mg1 O3 . . 88.37(7) ?
    O4 Mg1 O3 . . 86.68(8) ?
    O6 Mg1 O5 . . 93.61(7) ?
    O7 Mg1 O5 4_565 . 89.30(7) ?
    O2 Mg1 O5 . . 174.62(8) ?
    O4 Mg1 O5 . . 85.06(7) ?
    O3 Mg1 O5 . . 87.51(7) ?
    O6 Mg1 H8W . . 103.5(6) ?
    O7 Mg1 H8W 4_565 . 70.6(7) ?
    O2 Mg1 H8W . . 160.6(7) ?
    O4 Mg1 H8W . . 103.3(7) ?
    O3 Mg1 H8W . . 79.9(6) ?
    O5 Mg1 H8W . . 20.3(6) ?
    O1 C1 O2 . . 122.1(2) ?
    O1 C1 C2 . . 120.3(2) ?
    O2 C1 C2 . . 117.5(2) ?
    C4 C2 C1 . . 113.2(2) ?
    C4 C2 C3 . . 111.2(2) ?
    C1 C2 C3 . . 108.9(2) ?
    C4 C2 H2 . . 107.8 ?
    C1 C2 H2 . . 107.8 ?
    C3 C2 H2 . . 107.8 ?
    C2 C3 H3A . . 109.5 ?
    C2 C3 H3B . . 109.5 ?
    H3A C3 H3B . . 109.5 ?
    C2 C3 H3C . . 109.5 ?
    H3A C3 H3C . . 109.5 ?
    H3B C3 H3C . . 109.5 ?
    C2 C4 H4A . . 109.5 ?
    C2 C4 H4B . . 109.5 ?
    H4A C4 H4B . . 109.5 ?
    C2 C4 H4C . . 109.5 ?
    H4A C4 H4C . . 109.5 ?
    H4B C4 H4C . . 109.5 ?
    O7 C5 O6 . . 122.7(2) ?
    O7 C5 C6 . . 119.0(2) ?
    O6 C5 C6 . . 118.2(2) ?
    C7 C6 C8 . . 110.8(2) ?
    C7 C6 C5 . . 113.2(2) ?
    C8 C6 C5 . . 110.0(2) ?
    C7 C6 H6 . . 107.5 ?
    C8 C6 H6 . . 107.5 ?
    C5 C6 H6 . . 107.5 ?
    C6 C7 H7A . . 109.5 ?
    C6 C7 H7B . . 109.5 ?
    H7A C7 H7B . . 109.5 ?
    C6 C7 H7C . . 109.5 ?
    H7A C7 H7C . . 109.5 ?
    H7B C7 H7C . . 109.5 ?
    C6 C8 H8A . . 109.5 ?
    C6 C8 H8B . . 109.5 ?
    H8A C8 H8B . . 109.5 ?
    C6 C8 H8C . . 109.5 ?
    H8A C8 H8C . . 109.5 ?
    H8B C8 H8C . . 109.5 ?
    C1 O2 Mg1 . . 136.73(15) ?
    Mg1 O3 H3W . . 111.5(18) ?
    Mg1 O3 H4W . . 117.(2) ?
    H3W O3 H4W . . 105.(3) ?
    Mg1 O4 H5W . . 119.(2) ?
    Mg1 O4 H6W . . 121.2(18) ?
    H5W O4 H6W . . 105.(3) ?
    Mg1 O5 H7W . . 115.9(17) ?
    Mg1 O5 H8W . . 96.3(18) ?
    H7W O5 H8W . . 109.(3) ?
    C5 O6 Mg1 . . 148.47(15) ?
    C5 O7 Mg1 . 4_566 129.67(15) ?
    H1W O8 H2W . . 101.(3) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    O8 H1W O1 1_555 0.85(4) 1.97(4) 2.777(3) 155(3)
    O8 H2W O5 1_565 0.89(3) 2.02(3) 2.845(3) 153(3)
    O3 H3W O2 3_565 0.88(3) 1.79(3) 2.670(2) 178(3)
    O3 H4W O8 4_575 0.85(3) 1.97(3) 2.807(3) 166(3)
    O4 H5W O3 4_566 0.75(2) 2.16(3) 2.894(3) 166(3)
    O4 H6W O1 3_565 0.97(4) 1.76(3) 2.713(3) 173(3)
    O5 H7W O8 3_565 0.92(3) 1.96(3) 2.869(3) 168(2)
    O5 H8W O6 4_565 0.84(3) 1.90(3) 2.720(2) 162(2)
data_global
_journal_date_recd_electronic     2013-08-06
_journal_date_accepted     2013-09-09
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2013
_journal_volume     69
_journal_issue     10
_journal_page_first     1144
_journal_page_last     1146
_journal_paper_category     FM
_journal_paper_doi     10.1107/S0108270113025043
_journal_coeditor_code     FG3307
_publ_contact_author_name     'Paul Kögerler'
_publ_contact_author_address
;
Institute of Inorganic Chemistry
RWTH Aachen University
Landoltweg 1
52074 Aachen
Germany
;
_publ_contact_author_email     paul.koegerler@ac.rwth-aachen.de
_publ_contact_author_fax     '+49 241 8092642'
_publ_contact_author_phone     '+49 241 8093642'
_publ_section_title
;\
Zigzag polymer chains in
catena-Poly[[[triaqua(isobutyrato-κO)magnesium(II)]-μ-\
isobutyrato-κ²O:O'] monohydrate]
;
loop_
    _publ_author_name
    _publ_author_address
    'Malaestean, Iurie L.'
;
Institute of Inorganic Chemistry
RWTH Aachen University
Landoltweg 1
52074 Aachen
Germany
;
    'Schmitz, Sebastian'
;
Institute of Inorganic Chemistry
RWTH Aachen University
Landoltweg 1
52074 Aachen
Germany
;
    'Ellern, Arkady'
;
Department of Chemistry
Iowa State University
Ames
IA 50011
USA
;
    'Kögerler, Paul'
;
Institute of Inorganic Chemistry
RWTH Aachen University
Landoltweg 1
52074 Aachen
Germany
;
_publ_section_synopsis
;
The title compound comprises one-dimensional zigzag polymers of MgII cations
bridged by isobutyrate groups. The crystal structure is characterized by
stacks of hydrophobic (isobutyrate) and hydrophilic (H₂O) groups that
alternate along the a axis. Recrystallization from acetonitrile was
necessary to grow sufficiently large single crystals of this compound, which
adopts a monoclinic structure and crystallizes in space group
P2₁/c.
;
