#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/09/1100986.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_1100986
_chemical_formula_sum            'K2 Mo4 O13'
_chemical_formula_weight         669.96
_chemical_name_common            'potassium tetramolybdate'
_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                107.104(4)
_cell_angle_beta                 102.884(5)
_cell_angle_gamma                109.765(5)
_cell_formula_units_Z            2
_cell_length_a                   7.977(2)
_cell_length_b                   8.346(2)
_cell_length_c                   10.018(3)
_cell_measurement_reflns_used    892
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.892
_cell_measurement_theta_min      2.832
_cell_volume                     560.0(3)
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3202
_diffrn_reflns_theta_max         27.22
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    5.089
_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    3.973
_exptl_crystal_density_meas      3.98(5)
_exptl_crystal_density_method    pycnometry
_exptl_crystal_description       needle
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0355
_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)+(0.0481P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                1711
_reflns_number_total             2172
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1100986
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.22480(9) 0.89721(8) 0.27148(6) 0.01149(17) Uani 1 1 d . . .
Mo2 Mo 0.18990(8) 0.99621(8) -0.04826(6) 0.01047(17) Uani 1 1 d . . .
Mo3 Mo 0.17060(8) 0.59255(8) -0.06205(6) 0.01160(17) Uani 1 1 d . . .
Mo4 Mo -0.22353(8) 0.70302(8) -0.29193(6) 0.01128(17) Uani 1 1 d . . .
K1 K 0.2545(3) 0.7153(2) 0.56403(19) 0.0235(4) Uani 1 1 d . . .
K2 K 0.6893(3) 0.7390(3) 0.3091(2) 0.0300(4) Uani 1 1 d . . .
O1 O 0.4120(7) 0.8589(7) 0.3457(6) 0.0205(12) Uani 1 1 d . . .
O2 O 0.1009(7) 0.8848(7) 0.3898(5) 0.0197(11) Uani 1 1 d . . .
O3 O 0.3639(7) 1.1581(6) 0.3383(5) 0.0158(11) Uani 1 1 d . . .
O4 O 0.0420(7) 0.9887(6) 0.1369(5) 0.0113(10) Uani 1 1 d . . .
O5 O 0.2958(7) 0.8698(6) 0.0584(5) 0.0128(10) Uani 1 1 d . . .
O6 O 0.0513(7) 0.6366(6) 0.1179(5) 0.0131(10) Uani 1 1 d . . .
O7 O 0.3224(7) 1.2221(6) 0.0875(5) 0.0156(11) Uani 1 1 d . . .
O8 O 0.2818(7) 0.9871(7) -0.1859(5) 0.0178(11) Uani 1 1 d . . .
O9 O -0.0217(7) 0.7141(6) -0.1430(5) 0.0134(10) Uani 1 1 d . . .
O10 O 0.3464(8) 0.5610(7) 0.0397(6) 0.0219(12) Uani 1 1 d . . .
O11 O 0.2035(8) 0.5574(7) -0.2287(6) 0.0234(13) Uani 1 1 d . . .
O12 O -0.3998(7) 0.4848(7) -0.3532(5) 0.0182(11) Uani 1 1 d . . .
O13 O -0.1270(8) 0.6900(7) -0.4291(5) 0.0211(12) Uani 1 1 d . . .
