#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/89/2018908.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_2018908
loop_
_publ_author_name
'Fortes, A. Dominic'
'Wood, Ian G.'
'Gutmann, Matthias J.'
_publ_section_title
;
 MgSO₄·11H₂O and MgCrO₄·11H₂O based on
 time-of-flight neutron single-crystal Laue data
;
_journal_coeditor_code           KU3086
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              324
_journal_page_last               329
_journal_paper_doi               10.1107/S0108270113005751
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Mg (H2 O)6] (Cr O4) , H2 O'
_chemical_formula_moiety         'Mg O6 H12 2+, Cr O4 2-, O5 H10'
_chemical_formula_sum            'Cr H22 Mg O15'
_chemical_formula_weight         338.46
_chemical_name_common            'magnesium chromate undecahydrate'
_chemical_name_systematic
;
Hexaaquamagnesium(II) chromate pentahydrate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                88.21(2)
_cell_angle_beta                 89.43(2)
_cell_angle_gamma                62.768(18)
_cell_formula_units_Z            2
_cell_length_a                   6.7721(18)
_cell_length_b                   6.917(2)
_cell_length_c                   17.410(5)
_cell_measurement_reflns_used    330
_cell_measurement_temperature    10(2)
_cell_volume                     724.8(4)
_computing_cell_refinement       'SXD2001 (Gutmann, 2005)'
_computing_data_collection       'SXD2001 (Gutmann, 2005)'
_computing_data_reduction        'SXD2001 (Gutmann, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    n/a
_diffrn_ambient_temperature      10(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.117
_diffrn_measured_fraction_theta_max 0.117
_diffrn_measurement_device_type  'SXD beamline'
_diffrn_measurement_method       'time-of-flight Laue diffraction'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS neutron spallation source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.48-7.0
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            8624
_diffrn_reflns_theta_full        88.37
_diffrn_reflns_theta_max         88.37
_diffrn_reflns_theta_min         7.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The linear absorption coefficient is wavelength-dependent and is calculated as:
μ = 4.595 + 0.015 λ  [cm⁻¹], as determined by Gaussian integration in
SXD2001 (Gutmann, 2005)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             28
_exptl_crystal_size_max          2.00
_exptl_crystal_size_mid          2.00
_exptl_crystal_size_min          2.00
_refine_diff_density_max         1.877
_refine_diff_density_min         -1.660
_refine_ls_extinction_coef       0.0079(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         8624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0830
_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)+(0.1187P)²+33.4697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2236
_refine_ls_wR_factor_ref         0.2236
_reflns_number_gt                8624
_reflns_number_total             8624
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ku3086.cif
_cod_data_source_block           II
_cod_database_code               2018908
_cod_database_fobs_code          2018908
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
Mg Mg1 1.0000 0.0000 0.0000 0.0031(5) Uani d S 1 2
O OW1 0.6591(3) 0.1751(4) 0.00642(11) 0.0070(4) Uani d . 1 1
H H1A 0.5558(7) 0.2382(10) 0.0478(3) 0.0242(11) Uani d . 1 1
H H1B 0.5686(7) 0.1860(9) -0.0386(3) 0.0206(9) Uani d . 1 1
O OW2 0.9837(3) -0.2640(4) 0.05091(11) 0.0062(4) Uani d . 1 1
H H2A 1.1062(7) -0.4002(9) 0.0673(3) 0.0228(10) Uani d . 1 1
H H2B 0.8512(7) -0.2622(9) 0.0740(3) 0.0202(9) Uani d . 1 1
O OW3 1.0464(3) 0.1017(4) 0.10562(11) 0.0067(4) Uani d . 1 1
H H3A 1.0425(8) 0.0365(9) 0.1555(2) 0.0216(9) Uani d . 1 1
H H3B 1.1223(8) 0.1903(10) 0.1096(3) 0.0232(10) Uani d . 1 1
Mg Mg2 1.0000 0.0000 0.5000 0.0040(5) Uani d S 1 2
O OW4 1.1484(3) -0.1033(4) 0.39480(11) 0.0062(4) Uani d . 1 1
H H4A 1.2979(6) -0.1184(9) 0.3850(3) 0.0189(9) Uani d . 1 1
H H4B 1.0780(7) -0.0798(9) 0.3443(2) 0.0197(9) Uani d . 1 1
O OW5 0.8066(3) -0.1528(4) 0.48574(11) 0.0069(4) Uani d . 1 1
H H5A 0.7719(8) -0.2393(9) 0.5234(3) 0.0209(9) Uani d . 1 1
H H5B 0.7144(7) -0.1370(9) 0.4409(2) 0.0189(9) Uani d . 1 1
O OW6 0.7564(3) 0.2810(4) 0.44853(11) 0.0056(4) Uani d . 1 1
H H6A 0.7983(7) 0.3341(9) 0.4012(3) 0.0208(9) Uani d . 1 1
H H6B 0.6015(6) 0.3156(9) 0.4411(3) 0.0208(10) Uani d . 1 1
Cr Cr1 0.4078(4) 0.3200(6) 0.20166(15) 0.0022(5) Uani d . 1 1
O O1 0.3001(3) 0.3376(4) 0.11601(10) 0.0051(3) Uani d . 1 1
O O2 0.2081(3) 0.4569(4) 0.26429(11) 0.0060(3) Uani d . 1 1
O O3 0.5424(3) 0.0602(4) 0.22978(11) 0.0059(4) Uani d . 1 1
O O4 0.5838(3) 0.4215(4) 0.19749(11) 0.0062(4) Uani d . 1 1
O OW7 0.3116(3) 0.4086(4) 0.41912(11) 0.0062(4) Uani d . 1 1
H H7A 0.2786(7) 0.4262(10) 0.3644(2) 0.0221(10) Uani d . 1 1
H H7B 0.2406(9) 0.5530(10) 0.4380(4) 0.0276(11) Uani d . 1 1
O OW8 0.6070(3) -0.2410(4) 0.11869(12) 0.0069(4) Uani d . 1 1
H H8A 0.5670(8) -0.1290(9) 0.1576(3) 0.0207(8) Uani d . 1 1
H H8B 0.6039(8) -0.3656(9) 0.1452(3) 0.0210(9) Uani d . 1 1
O OW9 0.5608(3) -0.1510(4) 0.36308(11) 0.0064(4) Uani d . 1 1
H H9A 0.5411(7) -0.0546(9) 0.3179(2) 0.0204(9) Uani d . 1 1
H H9B 0.6573(7) -0.2973(8) 0.3446(3) 0.0196(9) Uani d . 1 1
O OW10 0.8338(3) 0.4416(4) 0.31354(11) 0.0070(4) Uani d . 1 1
H H10A 0.7579(7) 0.4168(10) 0.2706(3) 0.0213(9) Uani d . 1 1
H H10B 0.9740(6) 0.4303(9) 0.2930(3) 0.0210(9) Uani d . 1 1
O OW11 0.9964(3) -0.0875(4) 0.24672(11) 0.0061(4) Uani d . 1 1
H H11A 1.0639(8) -0.2447(9) 0.2448(3) 0.0225(9) Uani d . 1 1
H H11B 0.8371(6) -0.0362(9) 0.2411(3) 0.0224(10) Uani d . 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 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
OW2 Mg1 OW2 2_755 . 179.9990(10)
OW2 Mg1 OW1 2_755 2_755 89.78(8)
OW2 Mg1 OW1 . 2_755 90.22(8)
OW2 Mg1 OW1 2_755 . 90.22(8)
OW2 Mg1 OW1 . . 89.78(8)
OW1 Mg1 OW1 2_755 . 180.0
OW2 Mg1 OW3 2_755 2_755 90.97(9)
OW2 Mg1 OW3 . 2_755 89.03(9)
OW1 Mg1 OW3 2_755 2_755 92.78(9)
OW1 Mg1 OW3 . 2_755 87.22(9)
OW2 Mg1 OW3 2_755 . 89.03(9)
OW2 Mg1 OW3 . . 90.97(9)
OW1 Mg1 OW3 2_755 . 87.22(9)
OW1 Mg1 OW3 . . 92.78(9)
OW3 Mg1 OW3 2_755 . 179.9990(10)
Mg1 OW1 H1A . . 134.3(3)
Mg1 OW1 H1B . . 119.2(3)
H1A OW1 H1B . . 105.8(4)
Mg1 OW2 H2A . . 127.3(3)
Mg1 OW2 H2B . . 125.1(3)
H2A OW2 H2B . . 106.1(4)
Mg1 OW3 H3A . . 126.5(4)
Mg1 OW3 H3B . . 120.6(3)
H3A OW3 H3B . . 110.1(5)
OW5 Mg2 OW5 . 2_756 180.0
OW5 Mg2 OW4 . . 91.04(9)
OW5 Mg2 OW4 2_756 . 88.96(9)
OW5 Mg2 OW4 . 2_756 88.96(9)
OW5 Mg2 OW4 2_756 2_756 91.03(9)
OW4 Mg2 OW4 . 2_756 180.0
OW5 Mg2 OW6 . 2_756 89.89(9)
OW5 Mg2 OW6 2_756 2_756 90.11(9)
OW4 Mg2 OW6 . 2_756 89.43(8)
OW4 Mg2 OW6 2_756 2_756 90.57(8)
OW5 Mg2 OW6 . . 90.11(9)
OW5 Mg2 OW6 2_756 . 89.89(9)
OW4 Mg2 OW6 . . 90.57(8)
OW4 Mg2 OW6 2_756 . 89.43(8)
OW6 Mg2 OW6 2_756 . 180.0
Mg2 OW4 H4A . . 120.0(3)
Mg2 OW4 H4B . . 128.5(3)
H4A OW4 H4B . . 105.5(4)
Mg2 OW5 H5A . . 128.0(3)
Mg2 OW5 H5B . . 125.8(3)
H5A OW5 H5B . . 105.7(4)
Mg2 OW6 H6A . . 116.6(3)
Mg2 OW6 H6B . . 126.4(4)
H6A OW6 H6B . . 105.1(4)
O4 Cr1 O1 . . 109.39(17)
O4 Cr1 O3 . . 108.85(17)
O1 Cr1 O3 . . 109.2(2)
O4 Cr1 O2 . . 109.5(2)
O1 Cr1 O2 . . 110.17(17)
O3 Cr1 O2 . . 109.79(18)
H7A OW7 H7B . . 104.8(5)
H8A OW8 H8B . . 105.6(5)
H9A OW9 H9B . . 104.0(5)
H10A OW10 H10B . . 106.1(4)
H11A OW11 H11B . . 106.1(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mg1 OW2 2_755 2.053(2)
Mg1 OW2 . 2.053(2)
Mg1 OW1 2_755 2.0622(19)
Mg1 OW1 . 2.0622(19)
Mg1 OW3 2_755 2.066(2)
Mg1 OW3 . 2.066(2)
OW1 H1A . 0.964(5)
OW1 H1B . 0.980(5)
OW2 H2A . 0.965(5)
OW2 H2B . 0.974(4)
OW3 H3A . 0.972(4)
OW3 H3B . 0.967(6)
Mg2 OW5 . 2.045(2)
Mg2 OW5 2_756 2.045(2)
Mg2 OW4 . 2.065(2)
Mg2 OW4 2_756 2.065(2)
Mg2 OW6 2_756 2.071(2)
Mg2 OW6 . 2.071(2)
OW4 H4A . 0.983(4)
OW4 H4B . 0.977(4)
OW5 H5A . 0.972(5)
OW5 H5B . 0.977(4)
OW6 H6A . 0.983(4)
OW6 H6B . 0.972(4)
Cr1 O4 . 1.637(4)
Cr1 O1 . 1.643(3)
Cr1 O3 . 1.660(4)
Cr1 O2 . 1.667(4)
OW7 H7A . 0.971(5)
OW7 H7B . 0.957(7)
OW8 H8A . 0.985(6)
OW8 H8B . 0.974(5)
OW9 H9A . 0.984(4)
OW9 H9B . 0.982(6)
OW10 H10A . 0.973(5)
OW10 H10B . 0.981(4)
OW11 H11A . 0.969(6)
OW11 H11B . 0.975(4)
