#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/98/2019827.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_2019827
loop_
_publ_author_name
'Lafuente, Barbara'
'Yang, Hexiong'
'Downs, Robert T.'
_publ_section_title
;
 Crystal structure of tetrawickmanite, Mn2+Sn4+(OH)6
;
_journal_coeditor_code           WM5112
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              234
_journal_page_last               237
_journal_paper_doi               10.1107/S2056989015001632
_journal_volume                  71
_journal_year                    2015
_chemical_compound_source        'Langban, Sweden'
_chemical_formula_iupac          'Mn Sn (O H)6'
_chemical_formula_sum            'H6 Mn O6 Sn'
_chemical_formula_weight         275.68
_chemical_name_common            Tetrawickmanite
_chemical_name_mineral           Tetrawickmanite
_chemical_name_systematic
;
Manganese(II) tin(IV) hexahydroxide]
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8655(4)
_cell_length_b                   7.8655(4)
_cell_length_c                   7.7938(6)
_cell_measurement_reflns_used    1249
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.8055
_cell_measurement_theta_min      4.5015
_cell_volume                     482.17(5)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
XtalDraw (Downs & Hall-Wallace, 2003)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_database_code_amcsd             0020227
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4394
_diffrn_reflns_theta_full        37.82
_diffrn_reflns_theta_max         37.82
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    7.739
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            Yellow--orange
_exptl_crystal_density_diffrn    3.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Pseudocubic
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.535
_refine_ls_extinction_coef       0.0044(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   1.004
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0205
_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)+(0.0220P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0557
_reflns_number_gt                681
_reflns_number_total             1272
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5112sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               2019827
_cod_database_fobs_code          2019827
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'
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
Sn Sn 0.5000 0.0000 0.5000 0.00790(6) Uani d S 1 2
Mn Mn 0.5000 0.0000 0.0000 0.01017(8) Uani d S 1 2
O O1 0.74065(17) -0.05652(19) 0.5894(2) 0.0133(3) Uani d . 1 1
O O2 0.42512(19) -0.23929(17) 0.56923(18) 0.0138(3) Uani d . 1 1
O O3 0.43079(18) 0.08165(18) 0.74014(15) 0.0113(3) Uani d . 1 1
H H1 0.772(7) -0.171(8) 0.517(7) 0.030 Uiso d P 0.50 1
H H2 0.740(7) -0.025(7) 0.699(9) 0.030 Uiso d P 0.50 1
H H3 0.297(9) -0.292(7) 0.525(4) 0.030 Uiso d P 0.50 1
H H4 0.455(8) -0.252(7) 0.707(7) 0.030 Uiso d P 0.50 1
H H5 0.465(4) 0.215(4) 0.743(2) 0.030 Uiso d . 1 1
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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
O2 Sn O2 5_656 . 180.0
O2 Sn O3 5_656 . 91.66(5)
O2 Sn O3 . . 88.34(5)
O2 Sn O3 5_656 5_656 88.34(5)
O2 Sn O3 . 5_656 91.66(5)
O3 Sn O3 . 5_656 180.00(3)
O2 Sn O1 5_656 5_656 88.67(5)
O2 Sn O1 . 5_656 91.33(5)
O3 Sn O1 . 5_656 89.84(6)
O3 Sn O1 5_656 5_656 90.16(6)
O2 Sn O1 5_656 . 91.33(5)
O2 Sn O1 . . 88.67(5)
O3 Sn O1 . . 90.16(6)
O3 Sn O1 5_656 . 89.84(6)
O1 Sn O1 5_656 . 180.0
O3 Mn O3 1_554 5_656 180.00(7)
O3 Mn O2 1_554 3_544 94.21(5)
O3 Mn O2 5_656 3_544 85.79(5)
O3 Mn O2 1_554 7_666 85.79(5)
O3 Mn O2 5_656 7_666 94.21(5)
O2 Mn O2 3_544 7_666 180.00(7)
O3 Mn O1 1_554 4_564 88.32(5)
O3 Mn O1 5_656 4_564 91.68(5)
O2 Mn O1 3_544 4_564 88.98(5)
O2 Mn O1 7_666 4_564 91.02(5)
O3 Mn O1 1_554 8_646 91.68(5)
O3 Mn O1 5_656 8_646 88.32(5)
O2 Mn O1 3_544 8_646 91.02(5)
O2 Mn O1 7_666 8_646 88.98(5)
O1 Mn O1 4_564 8_646 180.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Sn O2 5_656 2.0446(13)
Sn O2 . 2.0446(13)
Sn O3 . 2.0523(12)
Sn O3 5_656 2.0523(12)
Sn O1 5_656 2.0654(13)
Sn O1 . 2.0654(13)
Mn O3 1_554 2.1933(12)
Mn O3 5_656 2.1933(12)
Mn O2 3_544 2.2007(13)
Mn O2 7_666 2.2007(13)
Mn O1 4_564 2.2009(14)
Mn O1 8_646 2.2009(14)
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
O1 H1 O1 2_645 1.10(6) 2.22(7) 3.047(3) 131(4)
O1 H1 O2 2_645 1.10(6) 2.51(6) 3.0846(19) 111(4)
O1 H2 O2 7_667 0.89(7) 1.98(7) 2.859(2) 171(5)
O2 H3 O2 2_545 1.15(7) 1.80(7) 2.760(3) 138(3)
O2 H3 O1 6_556 1.15(7) 2.30(5) 3.140(2) 128(4)
O2 H4 O1 8_647 1.11(5) 1.77(5) 2.859(2) 165(5)
O3 H5 O3 8_657 1.09(3) 1.74(3) 2.752(2) 153(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020227
