#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/23/2212398.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_2212398
loop_
_publ_author_name
'Massa, Werner'
'Yakubovich, Olga V.'
'Dimitrova, Olga V.'
_publ_section_title
;
 Redetermination of Cs[MnCl₃(H₂O)₂]
;
_journal_coeditor_code           WM2084
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i24
_journal_page_last               i26
_journal_paper_doi               10.1107/S1600536806054742
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Cs [Mn Cl3 (H2 O)2]'
_chemical_formula_moiety         'Cl3 H4 Mn O2 , Cs '
_chemical_formula_structural     'Cs [Mn Cl3 (H2 O)2]'
_chemical_formula_sum            'Cl3 Cs H4 Mn O2'
_chemical_formula_weight         330.23
_chemical_name_systematic
;
cesium diaquatrichloromanganate(II)
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0307(12)
_cell_length_b                   7.2636(8)
_cell_length_c                   11.4312(13)
_cell_measurement_reflns_used    2772
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.25
_cell_measurement_theta_min      3.50
_cell_volume                     749.83(15)
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 1999)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'PublCIF (version 1.0c; Westrip, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.7
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       φ
_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  0.0990
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9154
_diffrn_reflns_theta_full        28.99
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         3.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.522
_exptl_absorpt_correction_T_max  0.625
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.925
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.379
_refine_diff_density_min         -0.936
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.784
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         1002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.784
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.029P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                529
_reflns_number_total             1002
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2084.cif
_cod_data_source_block           I
_cod_database_code               2212398
_cod_database_fobs_code          2212398
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'x+1/2, -y, -z+1/2'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x-1/2, y, z-1/2'
'x, -y, 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
Cs Cs1 0.2500 0.0000 0.14585(5) 0.03770(18) Uani d S 1
Mn Mn1 0.0000 0.46686(15) 0.2500 0.0235(3) Uani d S 1
Cl Cl1 0.2500 0.5000 0.14997(18) 0.0261(4) Uani d S 1
Cl Cl2 0.08913(17) 0.22201(18) 0.39016(16) 0.0284(3) Uani d . 1
O O1 0.0707(5) 0.6819(6) 0.3712(4) 0.0345(12) Uani d . 1
H H1 0.0313 0.7029 0.4375 0.07(2) Uiso d R 1
H H2 0.1614 0.7133 0.3725 0.07(2) Uiso d R 1
loop_
_atom_site_aniso_label
_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
Cs1 0.0404(3) 0.0344(3) 0.0383(3) 0.0127(3) 0.000 0.000
Mn1 0.0217(6) 0.0237(6) 0.0252(7) 0.000 0.0006(5) 0.000
Cl1 0.0205(8) 0.0322(8) 0.0256(9) 0.0010(11) 0.000 0.000
Cl2 0.0257(7) 0.0328(8) 0.0267(7) 0.0001(6) 0.0011(7) -0.0030(6)
O1 0.023(3) 0.045(2) 0.036(4) -0.008(2) -0.004(2) 0.016(2)
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'
Cl Cl 0.1484 0.1585 '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'
Cs Cs -0.3680 2.1192 '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
Cl2 Cs1 Cl2 3 4 166.43(6) ?
Cl2 Cs1 Cl2 3 . 131.69(3) ?
Cl2 Cs1 Cl2 4 . 61.41(5) ?
Cl2 Cs1 Cl2 3 2 61.41(5) ?
Cl2 Cs1 Cl2 4 2 131.69(3) ?
Cl2 Cs1 Cl2 . 2 75.71(5) ?
Cl2 Cs1 Cl1 3 . 117.65(2) ?
Cl2 Cs1 Cl1 4 . 62.54(2) ?
Cl2 Cs1 Cl1 . . 62.22(4) ?
Cl2 Cs1 Cl1 2 . 116.46(4) ?
Cl2 Cs1 Cl1 3 1_545 62.54(2) ?
Cl2 Cs1 Cl1 4 1_545 117.65(2) ?
Cl2 Cs1 Cl1 . 1_545 116.46(4) ?
Cl2 Cs1 Cl1 2 1_545 62.22(4) ?
Cl1 Cs1 Cl1 . 1_545 178.51(7) ?
Cl2 Cs1 Cl2 3 8 92.92(3) ?
Cl2 Cs1 Cl2 4 8 76.08(4) ?
Cl2 Cs1 Cl2 . 8 132.22(5) ?
Cl2 Cs1 Cl2 2 8 126.57(4) ?
Cl1 Cs1 Cl2 . 8 116.96(4) ?
Cl1 Cs1 Cl2 1_545 8 64.37(4) ?
Cl2 Cs1 Cl2 3 7_655 76.08(4) ?
Cl2 Cs1 Cl2 4 7_655 92.92(3) ?
Cl2 Cs1 Cl2 . 7_655 126.57(4) ?
Cl2 Cs1 Cl2 2 7_655 132.22(5) ?
Cl1 Cs1 Cl2 . 7_655 64.37(4) ?
Cl1 Cs1 Cl2 1_545 7_655 116.96(4) ?
Cl2 Cs1 Cl2 8 7_655 73.20(5) ?
Cl2 Cs1 O1 3 4_545 113.05(7) ?
Cl2 Cs1 O1 4 4_545 66.18(7) ?
Cl2 Cs1 O1 . 4_545 90.28(8) ?
Cl2 Cs1 O1 2 4_545 94.48(7) ?
Cl1 Cs1 O1 . 4_545 128.57(7) ?
Cl1 Cs1 O1 1_545 4_545 51.53(7) ?
Cl2 Cs1 O1 8 4_545 50.98(7) ?
Cl2 Cs1 O1 7_655 4_545 123.04(8) ?
Cl2 Cs1 O1 3 3_565 66.18(7) ?
Cl2 Cs1 O1 4 3_565 113.05(7) ?
Cl2 Cs1 O1 . 3_565 94.48(7) ?
Cl2 Cs1 O1 2 3_565 90.28(8) ?
Cl1 Cs1 O1 . 3_565 51.53(7) ?
Cl1 Cs1 O1 1_545 3_565 128.57(7) ?
Cl2 Cs1 O1 8 3_565 123.04(8) ?
Cl2 Cs1 O1 7_655 3_565 50.98(7) ?
O1 Cs1 O1 4_545 3_565 173.98(15) ?
O1 Mn1 O1 . 4 88.7(3) y
O1 Mn1 Cl2 . 4 178.37(13) y
O1 Mn1 Cl2 4 4 90.45(13) ?
O1 Mn1 Cl2 . . 90.45(13) y
O1 Mn1 Cl2 4 . 178.37(13) ?
Cl2 Mn1 Cl2 4 . 90.47(8) y
O1 Mn1 Cl1 . . 87.59(13) y
O1 Mn1 Cl1 4 . 84.64(13) y
Cl2 Mn1 Cl1 4 . 93.69(5) y
Cl2 Mn1 Cl1 . . 93.96(5) y
O1 Mn1 Cl1 . 3_465 84.64(13) ?
O1 Mn1 Cl1 4 3_465 87.59(13) ?
Cl2 Mn1 Cl1 4 3_465 93.96(5) ?
Cl2 Mn1 Cl1 . 3_465 93.69(5) ?
Cl1 Mn1 Cl1 . 3_465 169.13(5) y
Mn1 Cl1 Mn1 2_565 . 126.54(8) y
Mn1 Cl1 Cs1 2_565 . 95.77(3) ?
Mn1 Cl1 Cs1 . . 84.90(3) ?
Mn1 Cl1 Cs1 2_565 1_565 84.90(3) ?
Mn1 Cl1 Cs1 . 1_565 95.77(3) ?
Cs1 Cl1 Cs1 . 1_565 178.51(7) ?
Mn1 Cl2 Cs1 . 3_455 88.33(5) ?
Mn1 Cl2 Cs1 . . 87.19(5) ?
Cs1 Cl2 Cs1 3_455 . 93.25(4) ?
Mn1 Cl2 Cs1 . 7_656 161.53(6) ?
Cs1 Cl2 Cs1 3_455 7_656 103.92(4) ?
Cs1 Cl2 Cs1 . 7_656 105.55(4) ?
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
Cs1 Cl2 3 3.4856(15) y
Cs1 Cl2 4 3.4856(15) ?
Cs1 Cl2 . 3.5371(18) y
Cs1 Cl2 2 3.5371(18) ?
Cs1 Cl1 . 3.6321(4) y
Cs1 Cl1 1_545 3.6321(4) ?
Cs1 Cl2 8 3.6405(18) y
Cs1 Cl2 7_655 3.6405(18) ?
Cs1 O1 4_545 3.710(5) y
Cs1 O1 3_565 3.710(5) ?
Mn1 O1 . 2.183(4) y
Mn1 O1 4 2.183(4) ?
Mn1 Cl2 4 2.5255(18) ?
Mn1 Cl2 . 2.5255(18) y
Mn1 Cl1 . 2.5422(10) y
Mn1 Cl1 3_465 2.5422(10) ?
Mn1 Cs1 3_455 4.2443(10) ?
Cl1 Mn1 2_565 2.5422(10) ?
Cl1 Cs1 1_565 3.6321(4) ?
Cl2 Cs1 3_455 3.4856(15) ?
Cl2 Cs1 7_656 3.6405(18) ?
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 Cl2 5_566 0.85 2.32 3.164(5) 175.1
O1 H2 Cl2 2_565 0.85 2.31 3.158(5) 174.5
