#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/30/8103061.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_8103061
loop_
_publ_author_name
'Ping Li'
'Xing-Chao Duan'
_publ_section_title
;
 Crystal structure of potassium manganese(II) gallium phosphate
 hydrate, K[MnGa2(PO4)3(H2O)2]
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              631
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'Ga2 H4 K Mn O14 P3'
_chemical_formula_weight         554.42
_chemical_name_systematic
; 
manganese (II)-substituted gallium phosphate, 
K[MnGa₂(PO₄)₃(H₂O)₂]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.9480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5336(11)
_cell_length_b                   10.1792(10)
_cell_length_c                   8.8703(7)
_cell_measurement_reflns_used    2538
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.182
_cell_measurement_theta_min      2.551
_cell_volume                     1162.52(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2961
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    6.523
_exptl_absorpt_correction_T_max  0.5339
_exptl_absorpt_correction_T_min  0.0778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    3.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0206
_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)+(0.0305P)²+3.1145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                953
_reflns_number_total             1022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            710059.cff
_cod_data_source_block           100305a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'H4 Ga2 K Mn O14 P3'
_cod_database_code               8103061
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_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
Ga1 Ga 0.17021(3) 0.42530(3) 0.06951(4) 0.00945(13) Uani 1 1 d . . .
Mn1 Mn 0.0000 0.21915(7) 0.2500 0.01325(18) Uani 1 2 d S . .
K1 K 0.0000 -0.13734(14) 0.2500 0.0527(4) Uani 1 2 d S . .
P1 P 0.0000 0.50365(11) 0.2500 0.0087(2) Uani 1 2 d S . .
P2 P 0.28960(6) 0.37398(8) -0.17819(9) 0.0100(2) Uani 1 1 d . . .
O1 O 0.06951(17) 0.4078(2) 0.1942(3) 0.0132(5) Uani 1 1 d . . .
O2 O 0.06027(17) 0.4046(2) -0.1172(3) 0.0137(5) Uani 1 1 d . . .
O3 O 0.27263(17) 0.4535(2) -0.0413(3) 0.0139(5) Uani 1 1 d . . .
O4 O 0.20697(18) 0.5884(2) 0.1634(3) 0.0131(5) Uani 1 1 d . . .
O5 O 0.23323(17) 0.2724(2) 0.1614(3) 0.0139(5) Uani 1 1 d . . .
O6 O 0.10197(18) 0.0983(2) 0.1832(3) 0.0186(5) Uani 1 1 d . . .
O7 O -0.10537(19) 0.1947(2) 0.0009(3) 0.0248(6) Uani 1 1 d . . .
H7A H -0.1410 0.2645 -0.0255 0.030 Uiso 1 1 d R . .
H7B H -0.1474 0.1325 0.0000 0.030 Uiso 1 1 d R . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
Ga Ga 0.2307 1.6083 '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
_geom_angle_publ_flag
O5 Ga1 O4 122.30(10) . . ?
O5 Ga1 O2 115.57(10) . . ?
O4 Ga1 O2 121.98(10) . . ?
O5 Ga1 O3 92.47(9) . . ?
O4 Ga1 O3 87.75(9) . . ?
O2 Ga1 O3 93.76(10) . . ?
O5 Ga1 O1 88.94(9) . . ?
O4 Ga1 O1 88.05(9) . . ?
O2 Ga1 O1 89.31(9) . . ?
O3 Ga1 O1 175.68(9) . . ?
O6 Mn1 O6 106.96(13) 2 . ?
O6 Mn1 O7 86.48(10) 2 . ?
O6 Mn1 O7 85.96(10) . . ?
O6 Mn1 O7 85.96(10) 2 2 ?
O6 Mn1 O7 86.48(10) . 2 ?
O7 Mn1 O7 167.28(13) . 2 ?
O6 Mn1 O1 158.20(9) 2 . ?
O6 Mn1 O1 94.77(8) . . ?
O7 Mn1 O1 93.42(9) . . ?
O7 Mn1 O1 97.39(9) 2 . ?
O6 Mn1 O1 94.77(8) 2 2 ?
O6 Mn1 O1 158.20(9) . 2 ?
O7 Mn1 O1 97.39(9) . 2 ?
O7 Mn1 O1 93.42(9) 2 2 ?
O1 Mn1 O1 63.60(11) . 2 ?
O6 K1 O6 69.41(9) . 2 ?
O6 K1 O2 139.46(6) . 5 ?
O6 K1 O2 137.95(6) 2 5 ?
O6 K1 O2 137.95(6) . 6_556 ?
O6 K1 O2 139.46(6) 2 6_556 ?
O2 K1 O2 47.91(9) 5 6_556 ?
O6 K1 O7 69.64(7) . 5 ?
O6 K1 O7 131.54(8) 2 5 ?
O2 K1 O7 70.64(7) 5 5 ?
O2 K1 O7 88.91(7) 6_556 5 ?
O6 K1 O7 131.54(7) . 6_556 ?
O6 K1 O7 69.64(7) 2 6_556 ?
O2 K1 O7 88.91(7) 5 6_556 ?
O2 K1 O7 70.64(7) 6_556 6_556 ?
O7 K1 O7 157.89(11) 5 6_556 ?
O6 K1 P1 145.29(5) . 1_545 ?
O6 K1 P1 145.29(5) 2 1_545 ?
O2 K1 P1 23.96(4) 5 1_545 ?
O2 K1 P1 23.96(4) 6_556 1_545 ?
O7 K1 P1 78.94(5) 5 1_545 ?
O7 K1 P1 78.94(5) 6_556 1_545 ?
O2 P1 O2 104.62(17) 6_566 5_565 ?
O2 P1 O1 111.95(12) 6_566 2 ?
O2 P1 O1 113.68(12) 5_565 2 ?
O2 P1 O1 113.68(12) 6_566 . ?
O2 P1 O1 111.95(12) 5_565 . ?
O1 P1 O1 101.29(17) 2 . ?
O2 P1 K1 52.31(9) 6_566 1_565 ?
O2 P1 K1 52.31(9) 5_565 1_565 ?
O1 P1 K1 129.35(9) 2 1_565 ?
O1 P1 K1 129.35(9) . 1_565 ?
O6 P2 O3 107.99(13) 7 . ?
O6 P2 O5 114.23(13) 7 7 ?
O3 P2 O5 110.53(12) . 7 ?
O6 P2 O4 111.33(13) 7 6_565 ?
O3 P2 O4 110.17(13) . 6_565 ?
O5 P2 O4 102.52(13) 7 6_565 ?
P1 O1 Ga1 134.87(13) . . ?
P1 O1 Mn1 97.56(11) . . ?
Ga1 O1 Mn1 126.49(10) . . ?
P1 O2 Ga1 134.88(14) 5_565 . ?
P1 O2 K1 103.73(10) 5_565 5 ?
Ga1 O2 K1 120.05(10) . 5 ?
P2 O3 Ga1 128.58(14) . . ?
P2 O4 Ga1 130.30(14) 6_566 . ?
P2 O5 Ga1 141.51(15) 7 . ?
P2 O6 Mn1 129.68(14) 7 . ?
P2 O6 K1 133.25(13) 7 . ?
Mn1 O6 K1 91.81(8) . . ?
Mn1 O7 K1 116.23(9) . 5 ?
Mn1 O7 H7A 108.2 . . ?
K1 O7 H7A 108.3 5 . ?
Mn1 O7 H7B 108.2 . . ?
K1 O7 H7B 108.2 5 . ?
H7A O7 H7B 107.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 O5 1.840(2) . ?
Ga1 O4 1.855(2) . ?
Ga1 O2 1.866(2) . ?
Ga1 O3 1.952(2) . ?
Ga1 O1 2.010(2) . ?
Mn1 O6 2.067(2) 2 ?
Mn1 O6 2.067(2) . ?
Mn1 O7 2.244(2) . ?
Mn1 O7 2.244(2) 2 ?
Mn1 O1 2.259(2) . ?
Mn1 O1 2.259(2) 2 ?
K1 O6 2.918(3) . ?
K1 O6 2.918(3) 2 ?
K1 O2 2.977(3) 5 ?
K1 O2 2.977(3) 6_556 ?
K1 O7 3.047(3) 5 ?
K1 O7 3.047(3) 6_556 ?
K1 P1 3.6544(18) 1_545 ?
P1 O2 1.528(2) 6_566 ?
P1 O2 1.528(2) 5_565 ?
P1 O1 1.539(2) 2 ?
P1 O1 1.539(2) . ?
P1 K1 3.6544(18) 1_565 ?
P2 O6 1.508(2) 7 ?
P2 O3 1.535(2) . ?
P2 O5 1.539(2) 7 ?
P2 O4 1.550(2) 6_565 ?
O2 P1 1.528(2) 5_565 ?
O2 K1 2.977(3) 5 ?
O4 P2 1.550(2) 6_566 ?
O5 P2 1.539(2) 7 ?
O6 P2 1.508(2) 7 ?
O7 K1 3.047(3) 5 ?
O7 H7A 0.8500 . ?
O7 H7B 0.8500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 P1 O1 Ga1 -71.6(2) 6_566 . . . ?
O2 P1 O1 Ga1 46.7(2) 5_565 . . . ?
O1 P1 O1 Ga1 168.1(3) 2 . . . ?
K1 P1 O1 Ga1 -11.9(3) 1_565 . . . ?
O2 P1 O1 Mn1 120.25(11) 6_566 . . . ?
O2 P1 O1 Mn1 -121.47(11) 5_565 . . . ?
O1 P1 O1 Mn1 0.0 2 . . . ?
K1 P1 O1 Mn1 180.0 1_565 . . . ?
O5 Ga1 O1 P1 157.1(2) . . . . ?
O4 Ga1 O1 P1 34.8(2) . . . . ?
O2 Ga1 O1 P1 -87.3(2) . . . . ?
O3 Ga1 O1 P1 48.0(13) . . . . ?
O5 Ga1 O1 Mn1 -37.54(14) . . . . ?
O4 Ga1 O1 Mn1 -159.91(15) . . . . ?
O2 Ga1 O1 Mn1 78.05(14) . . . . ?
O3 Ga1 O1 Mn1 -146.7(12) . . . . ?
O6 Mn1 O1 P1 7.5(3) 2 . . . ?
O6 Mn1 O1 P1 -177.21(12) . . . . ?
O7 Mn1 O1 P1 96.56(12) . . . . ?
O7 Mn1 O1 P1 -90.15(12) 2 . . . ?
O1 Mn1 O1 P1 0.0 2 . . . ?
O6 Mn1 O1 Ga1 -162.1(2) 2 . . . ?
O6 Mn1 O1 Ga1 13.22(14) . . . . ?
O7 Mn1 O1 Ga1 -73.00(15) . . . . ?
O7 Mn1 O1 Ga1 100.29(14) 2 . . . ?
O1 Mn1 O1 Ga1 -169.6(2) 2 . . . ?
O5 Ga1 O2 P1 -165.46(17) . . . 5_565 ?
O4 Ga1 O2 P1 18.8(2) . . . 5_565 ?
O3 Ga1 O2 P1 -70.9(2) . . . 5_565 ?
O1 Ga1 O2 P1 106.05(19) . . . 5_565 ?
O5 Ga1 O2 K1 -1.05(14) . . . 5 ?
O4 Ga1 O2 K1 -176.81(9) . . . 5 ?
O3 Ga1 O2 K1 93.50(11) . . . 5 ?
O1 Ga1 O2 K1 -89.54(11) . . . 5 ?
O6 P2 O3 Ga1 -159.87(16) 7 . . . ?
O5 P2 O3 Ga1 -34.3(2) 7 . . . ?
O4 P2 O3 Ga1 78.34(19) 6_565 . . . ?
O5 Ga1 O3 P2 68.63(18) . . . . ?
O4 Ga1 O3 P2 -169.12(18) . . . . ?
O2 Ga1 O3 P2 -47.21(18) . . . . ?
O1 Ga1 O3 P2 177.6(11) . . . . ?
O5 Ga1 O4 P2 0.0(2) . . . 6_566 ?
O2 Ga1 O4 P2 175.51(15) . . . 6_566 ?
O3 Ga1 O4 P2 -91.47(18) . . . 6_566 ?
O1 Ga1 O4 P2 87.54(18) . . . 6_566 ?
O4 Ga1 O5 P2 146.6(2) . . . 7 ?
O2 Ga1 O5 P2 -29.2(2) . . . 7 ?
O3 Ga1 O5 P2 -124.5(2) . . . 7 ?
O1 Ga1 O5 P2 59.6(2) . . . 7 ?
O6 Mn1 O6 P2 -156.5(2) 2 . . 7 ?
O7 Mn1 O6 P2 118.4(2) . . . 7 ?
O7 Mn1 O6 P2 -71.8(2) 2 . . 7 ?
O1 Mn1 O6 P2 25.33(19) . . . 7 ?
O1 Mn1 O6 P2 18.6(4) 2 . . 7 ?
O6 Mn1 O6 K1 0.0 2 . . . ?
O7 Mn1 O6 K1 -85.08(8) . . . . ?
O7 Mn1 O6 K1 84.69(8) 2 . . . ?
O1 Mn1 O6 K1 -178.17(8) . . . . ?
O1 Mn1 O6 K1 175.1(2) 2 . . . ?
O6 K1 O6 P2 155.1(2) 2 . . 7 ?
O2 K1 O6 P2 -63.6(2) 5 . . 7 ?
O2 K1 O6 P2 12.4(2) 6_556 . . 7 ?
O7 K1 O6 P2 -51.43(17) 5 . . 7 ?
O7 K1 O6 P2 121.09(17) 6_556 . . 7 ?
P1 K1 O6 P2 -24.9(2) 1_545 . . 7 ?
O6 K1 O6 Mn1 0.0 2 . . . ?
O2 K1 O6 Mn1 141.37(8) 5 . . . ?
O2 K1 O6 Mn1 -142.71(8) 6_556 . . . ?
O7 K1 O6 Mn1 153.50(10) 5 . . . ?
O7 K1 O6 Mn1 -33.98(13) 6_556 . . . ?
P1 K1 O6 Mn1 180.0 1_545 . . . ?
O6 Mn1 O7 K1 -134.41(11) 2 . . 5 ?
O6 Mn1 O7 K1 -27.11(11) . . . 5 ?
O7 Mn1 O7 K1 -80.78(9) 2 . . 5 ?
O1 Mn1 O7 K1 67.43(11) . . . 5 ?
O1 Mn1 O7 K1 131.24(10) 2 . . 5 ?
