#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101053.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_1101053
loop_
_publ_author_name
'Kazuo Eda'
'Kin Chin'
'Noriyuki Sotani'
'M. Stanley Whittingham'
_journal_name_full               'Journal of Solid State Chemistry'
_chemical_formula_sum            'K2 Mo4 O13'
_chemical_formula_weight         669.96
_chemical_name_common            'potassium tetramolybdate'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.5479(15)
_cell_length_b                   15.391(3)
_cell_length_c                   18.527(4)
_cell_measurement_reflns_used    2673
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2.19
_cell_volume                     2152.3(7)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7520
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    5.296
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   'SADABS ver. 2.03(Sheldrick)'
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.135
_exptl_crystal_density_meas      4.1
_exptl_crystal_density_method    pycnometry
_exptl_crystal_description       plate
_exptl_crystal_F_000             2375
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0564P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                1359
_reflns_number_total             1553
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               1101053
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, 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
Mo1 Mo 0.70443(7) 0.36156(3) 0.09816(3) 0.0129(2) Uani 1 1 d . . .
Mo2 Mo 0.60621(7) 0.56784(3) 0.10711(3) 0.0116(2) Uani 1 1 d . . .
Mo3 Mo 0.92180(7) 0.22263(3) 0.25053(3) 0.0104(2) Uani 1 1 d . . .
Mo4 Mo 0.32758(7) 0.43128(3) 0.24364(3) 0.0099(2) Uani 1 1 d . . .
K5 K 0.3919(2) 0.47107(10) 0.58442(8) 0.0231(4) Uani 1 1 d . . .
K6 K 0.7297(2) 0.28462(10) 0.43230(8) 0.0291(4) Uani 1 1 d . . .
O1 O 0.8080(5) 0.3214(2) 0.1848(2) 0.0112(9) Uani 1 1 d . . .
O2 O 0.8861(6) 0.3774(3) 0.0431(2) 0.0203(11) Uani 1 1 d . . .
O3 O 0.4214(5) 0.5156(3) 0.1959(2) 0.0136(10) Uani 1 1 d . . .
O4 O 0.6718(6) 0.6467(2) 0.1808(2) 0.0164(11) Uani 1 1 d . . .
O5 O 0.4225(6) 0.6207(3) 0.0758(2) 0.0188(10) Uani 1 1 d . . .
O6 O 0.7655(6) 0.5867(3) 0.0434(2) 0.0189(10) Uani 1 1 d . . .
O7 O 0.6013(6) 0.2724(3) 0.0635(2) 0.0199(11) Uani 1 1 d . . .
O8 O 0.4303(6) 0.3348(3) 0.1934(2) 0.0123(10) Uani 1 1 d . . .
O9 O 0.5429(6) 0.4492(3) 0.0746(2) 0.0134(9) Uani 1 1 d . . .
O10 O 0.1183(6) 0.4271(3) 0.2064(2) 0.0142(10) Uani 1 1 d . . .
O11 O 1.1350(6) 0.2303(3) 0.2151(2) 0.0132(9) Uani 1 1 d . . .
O12 O 0.2778(6) 0.4792(2) 0.3334(2) 0.0138(9) Uani 1 1 d . . .
O13 O 0.9452(6) 0.1579(3) 0.3236(2) 0.0194(10) Uani 1 1 d . . .
