#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/99/1519937.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1519937
loop_
_publ_author_name
'Kasatkin, A. V.'
'Nestola, F.'
'Plášil, J.'
'Marty, J.'
'Belakovskiy, D. I.'
'Agakhanov, A. A.'
'Mills, S. J.'
'Pedron, D.'
'Lanza, A.'
'Favaro, M.'
'Bianchin, S.'
'Lykova, I. S.'
'Goliáš, V.'
'Birch, W. D.'
_publ_section_title
;
 Manganoblödite, Na2Mn(SO4)2·4H2O, and cobaltoblödite,
 Na2Co(SO4)2·4H2O: two new members of the blödite group from the
 Blue Lizard mine, San Juan County, Utah, USA
;
_journal_issue                   3
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              367
_journal_page_last               383
_journal_paper_doi               10.1180/minmag.2013.077.3.10
_journal_volume                  77
_journal_year                    2013
_chemical_compound_source
;
Blue Lizard mine, San Juan County, Utah, USA
;
_chemical_formula_sum
'Co0.14 H8 Mg0.29 Mn0.44 Na1.96 Ni0.06 O12 S2.03'
_chemical_formula_weight         353.20
_chemical_name_common            manganoblödite
_chemical_name_mineral           manganoblödite
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record             '2013-03-18 # Formatted by publCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.423(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.137(2)
_cell_length_b                   8.2790(10)
_cell_length_c                   5.5381(9)
_cell_measurement_reflns_used    2708
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      43.00
_cell_measurement_theta_min      3.08
_cell_volume                     502.20(14)
_computing_cell_refinement       'Crysalis RED'
_computing_data_collection       'Crysalis CCD'
_computing_data_reduction        'Crysalis RED'
_computing_publication_material  publCIF
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.728
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1498
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2708
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         43.00
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Red, X-Shape'
_exptl_crystal_density_diffrn    2.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 [0.00000+1.00000exp(1.00(sinθ/λ)²)]/
   [σ²(Fo²)+0.0000+0.0000*P+(0.0359P)²+0.0000sinθ/λ]
 where P = 0.33333Fo² + 0.66667Fc²
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                1115
_reflns_number_total             2708
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            manganobloedite.cif
_cod_data_source_block           mn_bloedite
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum
'H8 Co0.14 Mg0.29 Mn0.44 Na1.96 Ni0.06 O12 S2.03'
_cod_database_code               1519937
_cod_database_fobs_code          1519937
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.0000 0.0000 0.0000 0.01783(19) Uani 0.45 2 d SP . .
Mg1 Mg 0.0000 0.0000 0.0000 0.01783(19) Uani 0.29 2 d SP . .
Ni1 Ni 0.0000 0.0000 0.0000 0.01783(19) Uani 0.06 2 d SP . .
Co1 Co 0.0000 0.0000 0.0000 0.01783(19) Uani 0.14 2 d SP . .
S1 S 0.13613(6) 0.29031(9) 0.37014(13) 0.01383(14) Uani 1 1 d . . .
Na1 Na 0.36212(11) 0.07065(16) 0.1298(2) 0.0222(3) Uani 1 1 d . . .
O1 O 0.26526(19) 0.2728(3) 0.3466(4) 0.0223(5) Uani 1 1 d . . .
O2 O 0.07933(19) 0.4193(3) 0.2078(4) 0.0233(5) Uani 1 1 d . . .
O3 O 0.0713(2) 0.1369(3) 0.3118(4) 0.0227(5) Uani 1 1 d . . .
O4 O 0.1319(2) 0.3304(3) 0.6293(4) 0.0223(5) Uani 1 1 d . . .
O5 O 0.16225(19) 0.0390(3) 0.8708(4) 0.0196(5) Uani 1 1 d . . .
O6 O 0.0814(2) 0.7876(3) 0.1799(4) 0.0208(5) Uani 1 1 d . . .
H5A H 0.179(5) 0.145(7) 0.758(9) 0.080 Uiso 1 1 d . . .
H5B H 0.180(4) -0.050(6) 0.747(9) 0.080 Uiso 1 1 d . . .
H6A H 0.024(5) 0.713(6) 0.222(9) 0.080 Uiso 1 1 d . . .
H6B H 0.099(6) 0.783(7) 0.310(10) 0.080 Uiso 1 1 d . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Na Na 0.0362 0.0249 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 Mn1 O5 180.00(13) 1_554 3_556
O5 Mn1 O3 88.64(8) 1_554 .
O5 Mn1 O3 91.36(8) 3_556 .
O5 Mn1 O3 91.36(8) 1_554 3
O5 Mn1 O3 88.64(8) 3_556 3
O3 Mn1 O3 180.00(7) . 3
O5 Mn1 O6 88.11(9) 1_554 1_545
O5 Mn1 O6 91.89(9) 3_556 1_545
O3 Mn1 O6 89.73(9) . 1_545
O3 Mn1 O6 90.27(9) 3 1_545
O5 Mn1 O6 91.89(9) 1_554 3_565
O5 Mn1 O6 88.11(9) 3_556 3_565
O3 Mn1 O6 90.27(9) . 3_565
O3 Mn1 O6 89.73(9) 3 3_565
O6 Mn1 O6 180.00(14) 1_545 3_565
O2 S1 O3 110.81(13) . .
O2 S1 O1 109.72(13) . .
O3 S1 O1 110.14(13) . .
O2 S1 O4 110.22(13) . .
O3 S1 O4 107.83(12) . .
O1 S1 O4 108.06(13) . .
O2 S1 Na1 40.04(9) . 4_565
O3 S1 Na1 80.28(10) . 4_565
O1 S1 Na1 147.39(10) . 4_565
O4 S1 Na1 97.07(10) . 4_565
O2 Na1 O4 90.17(9) 4_665 2_546
O2 Na1 O1 114.51(9) 4_665 .
O4 Na1 O1 105.56(9) 2_546 .
O2 Na1 O5 154.35(9) 4_665 1_554
O4 Na1 O5 99.77(9) 2_546 1_554
O1 Na1 O5 85.68(8) . 1_554
O2 Na1 O2 75.68(9) 4_665 2_545
O4 Na1 O2 90.92(9) 2_546 2_545
O1 Na1 O2 160.12(10) . 2_545
O5 Na1 O2 80.54(8) 1_554 2_545
O2 Na1 O6 74.92(8) 4_665 2_545
O4 Na1 O6 160.79(9) 2_546 2_545
O1 Na1 O6 91.83(9) . 2_545
O5 Na1 O6 89.45(8) 1_554 2_545
O2 Na1 O6 73.88(8) 2_545 2_545
O2 Na1 S1 23.31(5) 4_665 4_665
O4 Na1 S1 97.73(7) 2_546 4_665
O1 Na1 S1 91.22(6) . 4_665
O5 Na1 S1 162.42(8) 1_554 4_665
O2 Na1 S1 97.60(7) 2_545 4_665
O6 Na1 S1 73.34(6) 2_545 4_665
O2 Na1 Na1 38.34(6) 4_665 3_655
O4 Na1 Na1 90.69(7) 2_546 3_655
O1 Na1 Na1 149.52(8) . 3_655
O5 Na1 Na1 117.32(7) 1_554 3_655
O2 Na1 Na1 37.33(6) 2_545 3_655
O6 Na1 Na1 70.09(6) 2_545 3_655
S1 Na1 Na1 60.65(4) 4_665 3_655
S1 O1 Na1 129.81(13) . .
S1 O2 Na1 116.66(12) . 4_565
S1 O2 Na1 134.49(13) . 2
Na1 O2 Na1 104.32(9) 4_565 2
S1 O3 Mn1 138.30(13) . .
S1 O4 Na1 136.41(14) . 2_556
Co1 O5 Mn1 0.0 1_556 1_556
Co1 O5 Mg1 0.0 1_556 1_556
Mn1 O5 Mg1 0.0 1_556 1_556
Co1 O5 Ni1 0.0 1_556 1_556
Mn1 O5 Ni1 0.0 1_556 1_556
Mg1 O5 Ni1 0.0 1_556 1_556
Co1 O5 Na1 124.83(10) 1_556 1_556
Mn1 O5 Na1 124.83(10) 1_556 1_556
Mg1 O5 Na1 124.83(10) 1_556 1_556
Ni1 O5 Na1 124.83(10) 1_556 1_556
Co1 O5 H5A 124(3) 1_556 .
Mn1 O5 H5A 124(3) 1_556 .
Mg1 O5 H5A 124(3) 1_556 .
Ni1 O5 H5A 124(3) 1_556 .
Na1 O5 H5A 91(3) 1_556 .
Co1 O5 H5B 113(3) 1_556 .
Mn1 O5 H5B 113(3) 1_556 .
Mg1 O5 H5B 113(3) 1_556 .
Ni1 O5 H5B 113(3) 1_556 .
Na1 O5 H5B 102(3) 1_556 .
H5A O5 H5B 97(3) . .
Co1 O6 Mn1 0.0 1_565 1_565
Co1 O6 Mg1 0.0 1_565 1_565
Mn1 O6 Mg1 0.0 1_565 1_565
Co1 O6 Ni1 0.0 1_565 1_565
Mn1 O6 Ni1 0.0 1_565 1_565
Mg1 O6 Ni1 0.0 1_565 1_565
Co1 O6 Na1 112.80(9) 1_565 2
Mn1 O6 Na1 112.80(9) 1_565 2
Mg1 O6 Na1 112.80(9) 1_565 2
Ni1 O6 Na1 112.80(9) 1_565 2
Co1 O6 H6A 114(3) 1_565 .
Mn1 O6 H6A 114(3) 1_565 .
Mg1 O6 H6A 114(3) 1_565 .
Ni1 O6 H6A 114(3) 1_565 .
Na1 O6 H6A 88(3) 2 .
Co1 O6 H6B 122(5) 1_565 .
Mn1 O6 H6B 122(5) 1_565 .
Mg1 O6 H6B 122(5) 1_565 .
Ni1 O6 H6B 122(5) 1_565 .
Na1 O6 H6B 124(5) 2 .
H6A O6 H6B 78(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O5 2.085(2) 1_554
Mn1 O5 2.085(2) 3_556
Mn1 O3 2.097(2) .
Mn1 O3 2.097(2) 3
Mn1 O6 2.140(2) 1_545
Mn1 O6 2.140(2) 3_565
S1 O2 1.464(2) .
S1 O3 1.468(2) .
S1 O1 1.474(2) .
S1 O4 1.482(2) .
S1 Na1 3.3075(15) 4_565
Na1 O2 2.381(2) 4_665
Na1 O4 2.389(2) 2_546
Na1 O1 2.424(3) .
Na1 O5 2.434(2) 1_554
Na1 O2 2.435(2) 2_545
Na1 O6 2.638(3) 2_545
Na1 S1 3.3075(15) 4_665
Na1 Na1 3.804(2) 3_655
O2 Na1 2.381(2) 4_565
O2 Na1 2.435(2) 2
O4 Na1 2.389(2) 2_556
O5 Co1 2.085(2) 1_556
O5 Mn1 2.085(2) 1_556
O5 Mg1 2.085(2) 1_556
O5 Ni1 2.085(2) 1_556
O5 Na1 2.434(2) 1_556
O5 H5A 1.11(5) .
O5 H5B 1.05(5) .
O6 Co1 2.140(2) 1_565
O6 Mn1 2.140(2) 1_565
O6 Mg1 2.140(2) 1_565
O6 Ni1 2.140(2) 1_565
O6 Na1 2.638(3) 2
O6 H6A 0.95(6) .
O6 H6B 0.71(5) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O4 1.11(5) 1.73(5) 2.749(3) 149(4) .
O5 H5B O1 1.05(5) 1.70(5) 2.704(3) 158(4) 2_546
O6 H6A O4 0.95(6) 2.08(6) 2.936(3) 149(4) 3_566
O6 H6B O1 0.71(5) 2.21(6) 2.861(3) 154(7) 2_556
