#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/99/2229918.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_2229918
loop_
_publ_author_name
'Zhang, Jing'
'Li, Ping'
'Liu, Zhi-Hong'
'Ng, Seik Weng'
_publ_section_title
;
 Hemipotassium hemirubidium digallium(III) manganese(II)
 tris(phosphate) dihydrate
;
_journal_coeditor_code           BR2164
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i30
_journal_paper_doi               10.1107/S160053681101258X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'K0.5 Rb0.5 [Ga2 Mn (P O4)3 (H2 O)2]'
_chemical_formula_structural     'K0.5 Rb0.5 Ga2 Mn (P O4)3 (H2 O)2'
_chemical_formula_sum            'Ga2 H4 K0.5 Mn O14 P3 Rb0.5'
_chemical_formula_weight         577.61
_chemical_name_systematic
;
Hemipotassium hemirubidium digallium(III) manganese(II) tris(phosphate)
dihydrate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.5270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5504(12)
_cell_length_b                   10.2965(9)
_cell_length_c                   8.9072(8)
_cell_measurement_reflns_used    4099
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.6206
_cell_measurement_theta_min      2.5349
_cell_volume                     1178.34(18)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6267
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.311
_exptl_absorpt_correction_T_max  0.1590
_exptl_absorpt_correction_T_min  0.1177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.749
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1348
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0391P)²+2.8102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0652
_reflns_number_gt                1239
_reflns_number_total             1348
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            br2164.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Ga2 H4 K0.50 Mn O14 P3 Rb0.50'
_cod_database_code               2229918
_cod_database_fobs_code          2229918
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_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_disorder_assembly
_atom_site_disorder_group
Rb Rb1 0.5000 0.86132(6) 0.7500 0.03306(18) Uani d SP 0.50 . .
Ga Ga1 0.32950(2) 0.57498(3) 0.42741(3) 0.01061(11) Uani d . 1 . .
Mn Mn1 0.0000 0.28198(6) 0.2500 0.01443(15) Uani d S 1 . .
K K1 0.5000 0.86132(6) 0.7500 0.03306(18) Uani d SP 0.50 . .
P P1 0.5000 0.49997(9) 0.7500 0.0106(2) Uani d S 1 . .
P P2 0.21012(6) 0.37336(7) 0.17422(8) 0.01171(16) Uani d . 1 . .
O O1 0.44106(16) 0.59068(19) 0.6149(2) 0.0150(4) Uani d . 1 . .
O O2 0.42851(16) 0.40472(19) 0.8014(2) 0.0154(4) Uani d . 1 . .
O O3 0.29213(16) 0.41300(18) 0.3344(2) 0.0146(4) Uani d . 1 . .
O O4 0.10038(17) 0.3988(2) 0.1749(3) 0.0198(4) Uani d . 1 . .
O O5 0.23416(16) 0.22845(19) 0.1603(2) 0.0156(4) Uani d . 1 . .
O O6 0.22740(16) 0.45222(19) 0.0373(2) 0.0148(4) Uani d . 1 . .
O O1w -0.11223(19) 0.3043(2) 0.0069(3) 0.0263(5) Uani d D 1 . .
H H1 -0.146(3) 0.237(3) -0.033(5) 0.039 Uiso d D 1 . .
H H2 -0.154(3) 0.366(3) -0.001(5) 0.039 Uiso d D 1 . .
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'
Rb Rb -0.9393 2.9676 '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
O4 Rb1 O4 8_566 7_566 68.95(8) ?
O4 Rb1 O1 8_566 . 138.43(6) ?
O4 Rb1 O1 7_566 . 139.75(6) ?
O4 Rb1 O1 8_566 2_656 139.75(6) ?
O4 Rb1 O1 7_566 2_656 138.43(6) ?
O1 Rb1 O1 . 2_656 47.11(7) ?
O4 Rb1 O1w 8_566 4 68.68(6) ?
O4 Rb1 O1w 7_566 4 131.90(6) ?
O1 Rb1 O1w . 4 70.81(6) ?
O1 Rb1 O1w 2_656 4 89.44(6) ?
O4 Rb1 O1w 8_566 3_556 131.90(6) ?
O4 Rb1 O1w 7_566 3_556 68.68(6) ?
O1 Rb1 O1w . 3_556 89.44(6) ?
O1 Rb1 O1w 2_656 3_556 70.81(6) ?
O1w Rb1 O1w 4 3_556 158.73(9) ?
O4 Rb1 O6 8_566 3_556 65.17(5) ?
O4 Rb1 O6 7_566 3_556 88.43(6) ?
O1 Rb1 O6 . 3_556 127.06(5) ?
O1 Rb1 O6 2_656 3_556 83.95(5) ?
O1w Rb1 O6 4 3_556 93.74(5) ?
O1w Rb1 O6 3_556 3_556 92.00(5) ?
O4 Rb1 O6 8_566 4 88.43(6) ?
O4 Rb1 O6 7_566 4 65.17(5) ?
O1 Rb1 O6 . 4 83.95(5) ?
O1 Rb1 O6 2_656 4 127.06(5) ?
O1w Rb1 O6 4 4 92.00(5) ?
O1w Rb1 O6 3_556 4 93.74(5) ?
O6 Rb1 O6 3_556 4 148.53(7) ?
O4 Rb1 O5 8_566 6_566 131.58(5) ?
O4 Rb1 O5 7_566 6_566 76.41(5) ?
O1 Rb1 O5 . 6_566 63.43(5) ?
O1 Rb1 O5 2_656 6_566 88.32(5) ?
O1w Rb1 O5 4 6_566 118.20(5) ?
O1w Rb1 O5 3_556 6_566 55.36(5) ?
O6 Rb1 O5 3_556 6_566 147.08(4) ?
O6 Rb1 O5 4 6_566 45.70(4) ?
O4 Rb1 O5 8_566 5_666 76.41(5) ?
O4 Rb1 O5 7_566 5_666 131.58(6) ?
O1 Rb1 O5 . 5_666 88.32(5) ?
O1 Rb1 O5 2_656 5_666 63.43(5) ?
O1w Rb1 O5 4 5_666 55.36(5) ?
O1w Rb1 O5 3_556 5_666 118.20(5) ?
O6 Rb1 O5 3_556 5_666 45.70(4) ?
O6 Rb1 O5 4 5_666 147.08(4) ?
O5 Rb1 O5 6_566 5_666 149.86(6) ?
O4 Rb1 O4 8_566 4 74.01(6) ?
O4 Rb1 O4 7_566 4 95.69(5) ?
O1 Rb1 O4 . 4 73.69(5) ?
O1 Rb1 O4 2_656 4 118.48(5) ?
O1w Rb1 O4 4 4 51.14(5) ?
O1w Rb1 O4 3_556 4 131.83(5) ?
O6 Rb1 O4 3_556 4 134.28(5) ?
O6 Rb1 O4 4 4 40.88(5) ?
O5 Rb1 O4 6_566 4 77.00(5) ?
O5 Rb1 O4 5_666 4 106.30(5) ?
O4 Rb1 O4 8_566 3_556 95.69(5) ?
O4 Rb1 O4 7_566 3_556 74.01(6) ?
O1 Rb1 O4 . 3_556 118.48(5) ?
O1 Rb1 O4 2_656 3_556 73.69(5) ?
O1w Rb1 O4 4 3_556 131.83(5) ?
O1w Rb1 O4 3_556 3_556 51.14(5) ?
O6 Rb1 O4 3_556 3_556 40.88(5) ?
O6 Rb1 O4 4 3_556 134.28(5) ?
O5 Rb1 O4 6_566 3_556 106.30(5) ?
O5 Rb1 O4 5_666 3_556 77.00(5) ?
O4 Rb1 O4 4 3_556 167.72(7) ?
O5 Ga1 O3 4 . 123.61(9) ?
O5 Ga1 O1 4 . 116.06(9) ?
O3 Ga1 O1 . . 120.26(9) ?
O5 Ga1 O6 4 6_566 91.40(9) ?
O3 Ga1 O6 . 6_566 87.64(9) ?
O1 Ga1 O6 . 6_566 93.74(9) ?
O5 Ga1 O2 4 6_565 88.85(8) ?
O3 Ga1 O2 . 6_565 88.85(9) ?
O1 Ga1 O2 . 6_565 89.78(9) ?
O6 Ga1 O2 6_566 6_565 175.95(8) ?
O4 Mn1 O4 . 2 109.28(12) ?
O4 Mn1 O1w . . 86.67(9) ?
O4 Mn1 O1w 2 . 86.48(9) ?
O4 Mn1 O1w . 2 86.48(9) ?
O4 Mn1 O1w 2 2 86.67(9) ?
O1w Mn1 O1w . 2 168.14(13) ?
O4 Mn1 O2 . 8_455 157.23(8) ?
O4 Mn1 O2 2 8_455 93.49(8) ?
O1w Mn1 O2 . 8_455 94.61(8) ?
O1w Mn1 O2 2 8_455 95.46(8) ?
O4 Mn1 O2 . 7_556 93.49(8) ?
O4 Mn1 O2 2 7_556 157.23(8) ?
O1w Mn1 O2 . 7_556 95.46(8) ?
O1w Mn1 O2 2 7_556 94.61(8) ?
O2 Mn1 O2 8_455 7_556 63.75(10) ?
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
Rb1 O1 . 3.040(2) ?
Rb1 O1 2_656 3.040(2) ?
Rb1 O4 4 3.613(2) ?
Rb1 O4 7_566 2.996(2) ?
Rb1 O4 8_566 2.996(2) ?
Rb1 O5 5_666 3.555(2) ?
Rb1 O5 6_566 3.555(2) ?
Rb1 O6 3_556 3.451(2) ?
Rb1 O6 4 3.451(2) ?
Rb1 O4 3_556 3.613(2) ?
Rb1 O1w 4 3.178(3) ?
Rb1 O1w 3_556 3.178(3) ?
Ga1 O1 . 1.870(2) ?
Ga1 O2 6_565 2.015(2) ?
Ga1 O3 . 1.860(2) ?
Ga1 O5 4 1.850(2) ?
Ga1 O6 6_566 1.952(2) ?
Mn1 O2 7_556 2.264(2) ?
Mn1 O2 8_455 2.264(2) ?
Mn1 O4 . 2.079(2) ?
Mn1 O4 2 2.079(2) ?
Mn1 O1w . 2.228(2) ?
Mn1 O1w 2 2.228(2) ?
P1 O1 . 1.532(2) ?
P1 O1 2_656 1.532(2) ?
P1 O2 . 1.546(2) ?
P1 O2 2_656 1.546(2) ?
P2 O4 . 1.512(2) ?
P2 O5 . 1.541(2) ?
P2 O6 . 1.543(2) ?
P2 O3 . 1.558(2) ?
O1w H1 . 0.84(3) ?
O1w H2 . 0.84(3) ?
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
_geom_hbond_publ_flag
O1w H1 O3 8_455 0.84(3) 1.97(2) 2.790(3) 166(4) yes
O1w H2 O6 5_565 0.84(3) 2.10(2) 2.913(3) 165(4) yes
