#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/42/2014290.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_2014290
loop_
_publ_author_name
'Kolitsch, Uwe'
'Bartu, Petr'
_publ_section_title
;
 Mg₇(AsO₄)₂(HAsO₄)₄: a new magnesium arsenate with a very
 strong hydrogen bond
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i94
_journal_page_last               i96
_journal_paper_doi               10.1107/S010827010401813X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Mg7 (As O4)2 (H As O4)4'
_chemical_formula_structural     'Mg7 (As O4)2 (As O3 OH)4'
_chemical_formula_sum            'As6 H4 Mg7 O24'
_chemical_formula_weight         1007.72
_chemical_name_common            'magnesium hydrogen arsenate'
_chemical_name_systematic
;
heptamagnesium bis(arsenate) tetrakis(hydrogenarsenate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                104.70(3)
_cell_angle_beta                 107.89(3)
_cell_angle_gamma                101.16(3)
_cell_formula_units_Z            1
_cell_length_a                   6.6440(10)
_cell_length_b                   8.042(2)
_cell_length_c                   9.750(2)
_cell_measurement_reflns_used    2620
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      2.037
_cell_volume                     458.2(2)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2003)'
_computing_data_reduction
'HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_computing_molecular_graphics
'ATOMS (Dowty, 1999) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'ψ and 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  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5192
_diffrn_reflns_theta_full        29.94
_diffrn_reflns_theta_max         29.94
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.187
_exptl_absorpt_correction_T_max  0.6632
_exptl_absorpt_correction_T_min  0.3471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(HKL SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.652
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.994
_refine_ls_extinction_coef       0.0034(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.025P)²+1.44P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0614
_reflns_number_gt                2411
_reflns_number_total             2649
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ta1465.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2014290
_cod_database_fobs_code          2014290
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_type_symbol
Mg1 0.0000 0.0000 0.0000 0.0141(3) Uani d S 1 . . Mg
Mg2 0.38174(17) 0.45857(14) 0.10979(11) 0.0108(2) Uani d . 1 . . Mg
Mg3 -0.27861(18) 0.19316(14) -0.28743(12) 0.0127(2) Uani d . 1 . . Mg
Mg4 -0.05478(17) 0.28877(14) -0.51560(12) 0.0117(2) Uani d . 1 . . Mg
As1 0.22767(5) 0.15152(4) -0.22142(3) 0.00975(8) Uani d . 1 . . As
As2 0.09044(5) 0.57817(4) -0.17210(3) 0.00912(8) Uani d . 1 . . As
As3 -0.59290(5) 0.23136(4) -0.62937(3) 0.01213(9) Uani d . 1 . . As
O1 0.0075(3) 0.1852(3) -0.3392(2) 0.0121(4) Uani d . 1 . . O
O2 0.2191(4) 0.1913(3) -0.0450(2) 0.0133(4) Uani d . 1 . . O
O3 0.5351(4) 0.7472(3) 0.2304(2) 0.0128(4) Uani d . 1 . . O
O4 -0.1978(4) 0.0750(3) -0.7170(3) 0.0147(4) Uani d . 1 . . O
O5 0.3193(3) 0.5305(3) -0.0830(2) 0.0112(4) Uani d . 1 . . O
O6 0.0596(4) 0.5423(3) -0.3550(2) 0.0129(4) Uani d . 1 . . O
O7 0.1134(4) -0.2019(3) -0.0947(3) 0.0150(4) Uani d . 1 . . O
O8 0.1327(3) 0.5470(3) 0.1598(2) 0.0119(4) Uani d . 1 . . O
O9 -0.3694(4) 0.2114(3) -0.5031(3) 0.0158(4) Uani d . 1 . . O
O10 0.4710(4) 0.3946(3) 0.3033(3) 0.0157(4) Uani d . 1 . . O
O11 0.2577(4) 0.2973(3) -0.5190(3) 0.0162(5) Uani d . 1 . . O
O12 -0.2538(4) -0.0344(3) -0.2322(3) 0.0153(4) Uani d . 1 . . O
H1 -0.176(11) 0.115(9) -0.789(8) 0.07(2) Uiso d . 1 . . H
H2 0.336(9) 0.369(7) -0.454(6) 0.033(15) Uiso d . 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
As As 0.0499 2.0058 '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'
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
O7 Mg1 O7 2 . 180.00(13) no
O7 Mg1 O2 2 2 90.91(9) no
O7 Mg1 O2 . 2 89.09(9) no
O7 Mg1 O2 2 . 89.09(9) no
O7 Mg1 O2 . . 90.91(9) no
O2 Mg1 O2 2 . 180.00(12) no
O7 Mg1 O12 2 2 92.13(9) no
O7 Mg1 O12 . 2 87.87(9) no
O2 Mg1 O12 2 2 86.10(9) no
O2 Mg1 O12 . 2 93.90(9) no
O7 Mg1 O12 2 . 87.87(9) no
O7 Mg1 O12 . . 92.13(9) no
O2 Mg1 O12 2 . 93.90(9) no
O2 Mg1 O12 . . 86.10(9) no
O12 Mg1 O12 2 . 180.00(12) no
O10 Mg2 O5 . . 175.14(10) no
O10 Mg2 O8 . . 91.09(10) no
O5 Mg2 O8 . . 92.74(10) no
O10 Mg2 O5 . 2_665 94.84(10) no
O5 Mg2 O5 . 2_665 80.54(10) no
O8 Mg2 O5 . 2_665 159.14(10) no
O10 Mg2 O2 . . 96.81(10) no
O5 Mg2 O2 . . 85.13(10) no
O8 Mg2 O2 . . 104.31(10) no
O5 Mg2 O2 2_665 . 94.83(10) no
O10 Mg2 O3 . . 93.86(10) no
O5 Mg2 O3 . . 84.18(10) no
O8 Mg2 O3 . . 76.03(9) no
O5 Mg2 O3 2_665 . 83.62(10) no
O2 Mg2 O3 . . 169.31(10) no
O8 Mg3 O3 2_565 2_565 80.46(10) no
O8 Mg3 O9 2_565 . 100.55(11) no
O3 Mg3 O9 2_565 . 99.96(10) no
O8 Mg3 O12 2_565 . 130.04(11) no
O3 Mg3 O12 2_565 . 104.17(10) no
O9 Mg3 O12 . . 126.44(11) no
O8 Mg3 O1 2_565 . 89.52(10) no
O3 Mg3 O1 2_565 . 168.96(10) no
O9 Mg3 O1 . . 77.21(9) no
O12 Mg3 O1 . . 85.80(10) no
O4 Mg4 O6 . . 163.74(11) no
O4 Mg4 O1 . . 107.41(10) no
O6 Mg4 O1 . . 88.53(10) no
O4 Mg4 O6 . 2_564 87.99(10) no
O6 Mg4 O6 . 2_564 76.36(10) no
O1 Mg4 O6 . 2_564 164.15(10) no
O4 Mg4 O11 . . 90.80(11) no
O6 Mg4 O11 . . 92.22(11) no
O1 Mg4 O11 . . 90.73(10) no
O6 Mg4 O11 2_564 . 85.20(11) no
O4 Mg4 O9 . . 83.07(11) no
O6 Mg4 O9 . . 97.77(11) no
O1 Mg4 O9 . . 77.22(10) no
O6 Mg4 O9 2_564 . 109.16(10) no
O11 Mg4 O9 . . 164.07(11) no
O3 As1 O1 2_665 . 112.64(11) no
O3 As1 O2 2_665 . 116.39(11) no
O1 As1 O2 . . 110.34(11) no
O3 As1 O4 2_665 2_554 105.97(11) no
O1 As1 O4 . 2_554 107.12(12) no
O2 As1 O4 . 2_554 103.44(11) no
O6 As2 O5 . . 108.85(11) no
O6 As2 O8 . 2_565 110.71(11) no
O5 As2 O8 . 2_565 110.96(11) no
O6 As2 O7 . 1_565 106.88(11) no
O5 As2 O7 . 1_565 110.86(12) no
O8 As2 O7 2_565 1_565 108.50(11) no
O10 As3 O12 1_454 2_454 112.96(12) no
O10 As3 O9 1_454 . 112.29(12) no
O12 As3 O9 2_454 . 112.01(12) no
O10 As3 O11 1_454 1_455 106.97(12) no
O12 As3 O11 2_454 1_455 108.92(12) no
O9 As3 O11 . 1_455 103.01(12) 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 O7 2 2.049(2) no
Mg1 O7 . 2.049(2) yes
Mg1 O2 2 2.132(2) no
Mg1 O2 . 2.132(2) yes
Mg1 O12 2 2.281(2) no
Mg1 O12 . 2.281(2) yes
Mg2 O10 . 2.024(2) yes
Mg2 O5 . 2.050(2) yes
Mg2 O8 . 2.063(2) yes
Mg2 O5 2_665 2.070(2) yes
Mg2 O2 . 2.125(3) yes
Mg2 O3 . 2.185(3) yes
Mg3 O8 2_565 2.002(3) yes
Mg3 O3 2_565 2.051(2) yes
Mg3 O9 . 2.054(2) yes
Mg3 O12 . 2.056(3) yes
Mg3 O1 . 2.119(2) yes
Mg4 O4 . 2.055(3) yes
Mg4 O6 . 2.058(3) yes
Mg4 O1 . 2.061(2) yes
Mg4 O6 2_564 2.074(2) yes
Mg4 O11 . 2.074(3) yes
Mg4 O9 . 2.113(3) yes
As1 O3 2_665 1.667(2) yes
As1 O1 . 1.677(2) yes
As1 O2 . 1.689(2) yes
As1 O4 2_554 1.717(2) yes
As2 O6 . 1.673(2) yes
As2 O5 . 1.673(2) yes
As2 O8 2_565 1.679(2) yes
As2 O7 1_565 1.693(2) yes
As3 O10 1_454 1.652(2) yes
As3 O12 2_454 1.677(2) yes
As3 O9 . 1.678(2) yes
As3 O11 1_455 1.731(2) yes
O4 H1 . 0.88(7) no
O11 H2 . 0.71(5) 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
O11 H2 O10 2_665 0.71(5) 1.97(5) 2.666(4) 166(6) yes
O4 H1 O7 2_554 0.88(7) 1.59(7) 2.468(3) 174(7) yes
