Hemipotassium hemirubidium digallium(III) manganese(II) tris(phosphate) dihydrate
Zhang, Jing; Li, Ping; Liu, Zhi-Hong; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) i30–; doi:10.1107/S160053681101258X

data_2229918
_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       \w
_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/[\s^2^(Fo^2^)+(0.0391P)^2^+2.8102P] where P=(Fo^2^+2Fc^2^)/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>2\s(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