Crystal structures and magnetic properties of the new alkaline zinc oxovanadium phosphates MZn(H2O)(VO)2(PO4)2(H2PO4) with M = K+, Rb+ and Cs+.
; Chemistry of Materials  (2004) –; doi:10.1021/cm031090k

data_4000361
_publ_section_title
;
Crystal structures and magnetic properties of the new alkaline
zinc oxovanadium phosphates MZn(H2O)(VO)2(PO4)2(H2PO4)
with M = K+, Rb+ and Cs+.
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm031090k
_journal_year                    2004
_chemical_formula_moiety         'H2 K0.50 O7.50 P1.50 V Zn0.50'
_chemical_formula_sum            'H2 K0.5 O7.5 P1.5 V Zn0.5'
_chemical_formula_weight         271.65
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.281(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4459(1)
_cell_length_b                   9.2160(1)
_cell_length_c                   9.3199(2)
_cell_measurement_reflns_used    2591
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.972
_cell_measurement_theta_min      2.910
_cell_volume                     619.78(2)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Kappa CCD'
_diffrn_measurement_method       'omega-phi 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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6248
_diffrn_reflns_theta_max         37.05
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    4.205
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.911
_exptl_crystal_density_meas      2.88
_exptl_crystal_density_method    'Archimede's principle in CH2Cl2'
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_ls_extinction_coef       0.0217(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.103
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         3318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.103
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                2639
_reflns_number_total             3318
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'H2 K0.50 O7.50 P1.50 V Zn0.50'
_cod_database_code               4000361