A polyoxomolybdate coordinated by glycine ligands: K~4~[Mo~8~O~26~(NH~3~CH~2~COO)~2~]·6H~2~O
Xiao-Yuan Wu; Jiu-Hui Liu; Quan-Zheng Zhang; Xiang He; Shu-Mei Chen; Can-Zhong Lu; Acta Crystallographica Section E 60 (2004) m921–m923; doi:10.1107/S160053680401308X

data_2203896
_publ_section_title
;
 A polyoxomolybdate coordinated by glycine ligands:
 K~4~[Mo~8~O~26~(NH~3~CH~2~COO)~2~]&#x00B7;6H~2~O
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m921
_journal_page_last               m923
_journal_paper_doi               10.1107/S160053680401308X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'K4 [Mo8 O26 (C2 H5 N1 O2)2], 6H2 O'
_chemical_formula_moiety         'C4 H10 N2 O30 Mo6, 4K, 6H2 O'
_chemical_formula_sum            'C4 H22 K4 Mo8 N2 O36'
_chemical_formula_weight         1598.16
_chemical_name_systematic
;
Tetrapotassium bis(glycine)hexacosaoxooctamolybdenum(VI) hexahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                98.638(2)
_cell_angle_beta                 99.295(2)
_cell_angle_gamma                113.6060(10)
_cell_formula_units_Z            1
_cell_length_a                   8.1065(3)
_cell_length_b                   9.8767(2)
_cell_length_c                   12.4936(5)
_cell_measurement_temperature    293(2)
_cell_volume                     878.66(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4462
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.354
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.020
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.795
_refine_diff_density_min         -1.025
_refine_ls_extinction_coef       0.0011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0581P)^2^+9.0351P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                2740
_reflns_number_total             3026
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6046.cif
_cod_data_source_block           I
_cod_database_code               2203896
_cod_database_fobs_code          2203896