#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/29/7022961.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_7022961
loop_
_publ_author_name
'Ben Yahia, Hamdi'
'Shikano, Masahiro'
'Kobayashi, Hironori'
_publ_section_title
;
 Single crystal growth of the novel Mn2(OH)2SO3, Mn2F(OH)SO3, and
 Mn5(OH)4(H2O)2[SO3]2[SO4] compounds using a hydrothermal method.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7158
_journal_page_last               7166
_journal_paper_doi               10.1039/c3dt50415h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'F1 H1 Mn2 O4 S1'
_chemical_formula_sum            'F H Mn2 O4 S'
_chemical_formula_weight         225.9
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.413(4)
_cell_length_b                   10.139(5)
_cell_length_c                   5.717(3)
_cell_measurement_reflns_used    1083
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      4.02
_cell_volume                     429.7(4)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.9
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'SMART APEX'
_diffrn_measurement_method       Multi-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_sigmaI/netI    0.1023
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1083
_diffrn_reflns_theta_full        22.19
_diffrn_reflns_theta_max         27.8
_diffrn_reflns_theta_min         4.02
_exptl_absorpt_coefficient_mu    6.287
_exptl_absorpt_correction_T_max  0.9378
_exptl_absorpt_correction_T_min  0.8737
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'Jana2006  (Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.4914
_exptl_crystal_description       needle
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.16
_refine_diff_density_min         -1.40
_refine_ls_extinction_coef       4900(1000)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.10
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    1
_refine_ls_number_parameters     44
_refine_ls_number_reflns         477
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.0009I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                234
_reflns_number_total             477
_reflns_threshold_expression     I>4σ(I)
_cod_data_source_file            c3dt50415h_2.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2ac 2n '
_cod_original_formula_sum        'F1 H1 Mn2 O4 S1'
_cod_database_code               7022961
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z
4 x+1/2,-y+1/2,-z+1/2
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z
8 -x+1/2,y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Mn1 Mn 0.40076(16) 0.05883(12) 0.2402(3) Uani 0.0115(4) 8 1 d
S1 S 0.6675(4) 0.25 0.6065(6) Uani 0.0088(9) 4 1 d
O1 O 0.8142(10) 0.25 0.4141(15) Uani 0.014(3) 4 1 d
O2 O 0.5491(7) 0.1300(6) 0.5487(10) Uani 0.0100(18) 8 1 d
F F 0.3430(7) 0.9403(5) 0.9363(10) Uani 0.0163(17) 8 0.5 d
Oh O 0.3430(7) 0.9403(5) 0.9363(10) Uani 0.0163(17) 8 0.5 d
H H 0.29(2) 0.864(11) 1.00(3) Uiso 0.0155 8 0.5 d
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_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
Mn1 Mn 0.0093(7) 0.0158(7) 0.0094(8) -0.0005(6) 0.0018(6) -0.0006(7)
S1 S 0.0081(14) 0.0066(14) 0.0117(19) 0 -0.0015(14) 0
O1 O 0.013(5) 0.011(4) 0.016(5) 0 0.014(4) 0
O2 O 0.009(3) 0.014(3) 0.007(4) -0.004(2) -0.001(3) 0.002(3)
F F 0.009(3) 0.028(3) 0.012(3) 0.001(3) -0.001(2) -0.002(3)
Oh O 0.009(3) 0.028(3) 0.012(3) 0.001(3) -0.001(2) -0.002(3)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F 0.0171 0.0103 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Mn 0.3368 0.7283 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
S 0.1246 0.1234 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mn1 O1 4_455 2.224(5)
Mn1 O2 . 2.200(6)
Mn1 O2 5_656 2.294(6)
Mn1 F 1_544 2.155(6)
Mn1 F 2_564 2.126(6)
Mn1 F 5_666 2.151(6)
Mn1 Oh 1_544 2.155(6)
Mn1 Oh 2_564 2.126(6)
Mn1 Oh 5_666 2.151(6)
Mn1 H 2_564 2.19(15)
S1 O1 . 1.547(9)
S1 O2 . 1.536(6)
S1 O2 7_555 1.536(6)
O1 O2 . 2.436(9)
O1 O2 7_555 2.436(9)
O2 O2 7_555 2.433(8)
F Oh . 0
F H . 0.92(13)
Oh H . 0.92(13)
H H 7_565 2.32(16)
