#------------------------------------------------------------------------------
#$Date: 2016-02-20 17:35:30 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/87/2218789.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2218789
loop_
_publ_author_name
'Chen, Xue-An'
'Song, Fang-Ping'
'Chang, Xin-An'
'Zang, He-Gui'
'Xiao, Wei-Qiang'
_publ_section_title
;
 A new polymorph of magnesium oxalate dihydrate
;
_journal_coeditor_code           PV2083
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m863
_journal_paper_doi               10.1107/S1600536808015870
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mg (C2 O4) (H2 O)2]'
_chemical_formula_moiety         'C2 H4 Mg O6'
_chemical_formula_sum            'C2 H4 Mg O6'
_chemical_formula_weight         148.36
_chemical_name_systematic
;
catena-poly[[diaquamagnesium(II)]-μ-oxalato]
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   5.3940(11)
_cell_length_b                   12.691(3)
_cell_length_c                   15.399(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290
_cell_measurement_theta_max      19.64
_cell_measurement_theta_min      12.95
_cell_volume                     1054.1(4)
_computing_cell_refinement
'Rigaku/AFC Diffractometer Control Software (Rigaku, 1994)'
_computing_data_collection
'Rigaku/AFC Diffractometer Control Software (Rigaku, 1994)'
_computing_data_reduction
'Rigaku/AFC Diffractometer Control Software (Rigaku, 1994)'
_computing_molecular_graphics    'ATOMS (Dowty, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       2θ/ω
_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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1110
_diffrn_reflns_theta_full        32.48
_diffrn_reflns_theta_max         32.48
_diffrn_reflns_theta_min         4.16
_diffrn_standards_decay_%        1.10
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(Kopfmann & Huber, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.479
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0342
_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/[σ²(Fo²)+(0.0683P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                321
_reflns_number_total             483
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            pv2083.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               2218789
_cod_database_fobs_code          2218789
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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
Mg Mg1 0.3750 0.3750 0.3750 0.0163(2) Uani d S 1
C C1 0.8750 0.3750 0.32406(10) 0.0153(3) Uani d S 1
O O1 0.66783(15) 0.37630(11) 0.28779(5) 0.0202(3) Uani d . 1
O O2 0.3750 0.53689(11) 0.3750 0.0343(4) Uani d S 1
H H2 0.399(6) 0.578(2) 0.3335(16) 0.050(7) Uiso d . 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mg1 0.0117(4) 0.0237(4) 0.0136(4) 0.000 0.000 0.000
C1 0.0149(6) 0.0199(6) 0.0110(6) -0.0001(8) 0.000 0.000
O1 0.0145(4) 0.0342(5) 0.0120(4) 0.0012(4) -0.0014(3) -0.0018(4)
O2 0.0631(11) 0.0228(7) 0.0169(6) 0.000 0.0086(10) 0.000
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'
H H 0.0000 0.0000 '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'
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
O2 Mg1 O2 2 . 180.0 no
O2 Mg1 O1 2 2 89.55(4) no
O2 Mg1 O1 . 2 90.45(4) no
O2 Mg1 O1 2 4 89.55(4) no
O2 Mg1 O1 . 4 90.45(4) no
O1 Mg1 O1 2 4 179.09(7) no
O2 Mg1 O1 2 3 90.45(4) no
O2 Mg1 O1 . 3 89.55(4) no
O1 Mg1 O1 2 3 80.75(5) no
O1 Mg1 O1 4 3 99.26(5) no
O2 Mg1 O1 2 . 90.45(4) no
O2 Mg1 O1 . . 89.55(4) no
O1 Mg1 O1 2 . 99.26(5) no
O1 Mg1 O1 4 . 80.75(5) no
O1 Mg1 O1 3 . 179.09(8) no
O1 C1 O1 . 2_655 126.89(14) no
O1 C1 C1 . 3_655 116.56(7) no
O1 C1 C1 2_655 3_655 116.56(7) no
C1 O1 Mg1 . . 113.06(8) no
Mg1 O2 H2 . . 128.7(19) no
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 O2 2 2.0546(15) no
Mg1 O2 . 2.0546(15) no
Mg1 O1 2 2.0734(9) no
Mg1 O1 4 2.0734(9) no
Mg1 O1 3 2.0734(9) no
Mg1 O1 . 2.0734(9) no
C1 O1 . 1.2494(11) no
C1 O1 2_655 1.2494(11) no
C1 C1 3_655 1.569(3) no
O2 H2 . 0.84(3) no
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
_geom_hbond_publ_flag
O2 H2 O1 26_565 0.84(3) 1.97(2) 2.7610(10) 158(2) yes
