#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000363.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000363
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm031090k
_journal_year                    2004
_chemical_formula_moiety         'Cs0.50 H2 O7.50 P1.50 V Zn0.50'
_chemical_formula_sum            'Cs0.5 H2 O7.5 P1.5 V Zn0.5'
_chemical_formula_weight         318.55
_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                 99.912(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5159(1)
_cell_length_b                   9.1994(1)
_cell_length_c                   9.5465(2)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.99
_cell_measurement_theta_min      2.17
_cell_volume                     650.21(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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5187
_diffrn_reflns_theta_max         34.99
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    6.447
_exptl_absorpt_correction_T_max  0.603
_exptl_absorpt_correction_T_min  0.103
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.09
_refine_ls_extinction_coef       0.051(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.477
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.477
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0491
_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/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                2620
_reflns_number_total             2998
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'Cs0.50 H2 O7.50 P1.50 V Zn0.50'
_cod_database_code               4000363
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs Cs 0.18953(5) 0.44868(4) 0.68882(4) 0.02335(12) Uani 0.50 1 d P . .
V1 V 0.55189(7) 0.2500 0.02674(7) 0.01095(14) Uani 1 2 d S . .
V2 V 0.95908(7) 0.2500 0.02510(7) 0.01486(15) Uani 1 2 d S . .
Zn Zn 0.67404(6) 0.2500 0.62647(5) 0.01754(13) Uani 1 2 d S . .
P1 P 0.71811(8) 0.50893(7) 0.85479(8) 0.01409(16) Uani 1 1 d . . .
P2 P 0.82993(16) 0.15480(15) 0.35322(16) 0.0158(3) Uani 0.50 1 d P . .
O1 O 0.7434(2) 0.39307(17) 0.9764(2) 0.0154(4) Uani 1 1 d . . .
O2 O 0.5506(2) 0.5989(2) 0.8653(2) 0.0196(4) Uani 1 1 d . . .
O3 O 0.4237(3) 0.2500 0.8762(3) 0.0241(6) Uani 1 2 d S . .
O4 O 0.2026(3) 0.7500 0.7889(3) 0.0256(7) Uani 1 2 d S . .
O5 O 0.8891(2) 0.5997(2) 0.8681(2) 0.0241(5) Uani 1 1 d . . .
O6 O 0.6865(3) 0.4371(2) 0.7091(2) 0.0288(5) Uani 1 1 d . . .
O7 O 0.8183(5) 0.2500 0.4778(4) 0.0311(7) Uani 1 2 d S . .
O8 O 0.4169(5) 0.2500 0.5049(5) 0.0849(18) Uani 1 2 d S . .
O9 O 0.0173(4) 0.2500 0.8733(3) 0.0288(7) Uani 1 2 d S . .
O10 O 0.0192(7) 0.0859(8) 0.3834(5) 0.074(2) Uani 0.50 1 d P . .
O11 O 0.6943(8) 0.0268(5) 0.3533(6) 0.062(2) Uani 0.50 1 d P . .
