Tetraaquatetramanganese(II) <i>catena</i>-[germanodihydroxidodi(hydrogenphosphate)diphosphate]
Zhang, Xin; Wen, Lei; Chen, Hong-Ming; Mi, Jin-Xiao; Huang, Ya-Xi; Acta Crystallographica Section E 68 (2012) i37–i38; doi:10.1107/S160053681201673X

data_2234518
_publ_section_title
;
 Tetraaquatetramanganese(II)
 <i>catena</i>-[germanodihydroxidodi(hydrogenphosphate)diphosphate]
;
_journal_coeditor_code           BR2199
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i37
_journal_page_last               i38
_journal_paper_doi               10.1107/S160053681201673X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Mn4 (H2 O)4 [Ge (O H)2 (H P O4)2 (P O4)2]'
_chemical_formula_structural     'Mn4 (H2 O)4 [Ge (O H)2 (H P O4)2 (P O4)2]'
_chemical_formula_sum            'Ge H12 Mn4 O22 P4'
_chemical_formula_weight         780.33
_chemical_name_systematic
;
Tetraaquatetramanganese(II)
<i>catena</i>-[germanodihydroxidodi(hydrogenphosphate)diphosphate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.506(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.5336(3)
_cell_length_b                   16.3869(7)
_cell_length_c                   7.7048(3)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.53
_cell_measurement_theta_min      3.0
_cell_volume                     815.84(6)
_computing_cell_refinement
;
<i>CrysAlis CCD</i> (Oxford Diffraction, 2005)
;
_computing_data_collection
;
<i>CrysAlis CCD</i> (Oxford Diffraction, 2005)
;
_computing_data_reduction
;
<i>CrysAlis CCD</i> (Oxford Diffraction, 2005)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2005) and ATOMS (Dowty, 2004)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'Oxford Diffraction CCD area-detector'
_diffrn_measurement_method       '326 images,\D\w=1\%, Exp time: 40 s.'
_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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5173
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.68
_diffrn_reflns_theta_min         2.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.350
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis CCD</i>; Oxford Diffraction, 2005)
;
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    3.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.713
_refine_ls_extinction_coef       0.0025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2215
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0423
_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/[\s^2^(Fo^2^)+(0.0070P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0642
_reflns_number_gt                1808
_reflns_number_total             2215
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2199.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2234518
_cod_database_fobs_code          2234518