#------------------------------------------------------------------------------
#$Date: 2010-04-30 07:50:34 +0100 (Fri, 30 Apr 2010) $
#$Revision: 1133 $
#$URL: svn://www.crystallography.net/cod/cif/4/4000467.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_4000467
_journal_name_full 'Chemistry of Materials'
_journal_year    2004
_chemical_formula_sum     'In K O7 P2'
_chemical_formula_weight          327.86
_symmetry_cell_setting            Monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  P2(1)/c
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
_cell_length_a                    7.4173(15)
_cell_length_b                    10.407(2)
_cell_length_c                    8.4050(17)
_cell_angle_alpha                 90.00
_cell_angle_beta                  106.223(3)
_cell_angle_gamma                 90.00
_cell_volume                      622.9(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     1278
_cell_measurement_theta_min       2.86
_cell_measurement_theta_max       25.06
_exptl_crystal_description        'block'
_exptl_crystal_colour             'colorless'
_exptl_crystal_size_max            .19
_exptl_crystal_size_mid            .14
_exptl_crystal_size_min            .12
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     3.496
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              616
_exptl_absorpt_coefficient_mu     4.962
_exptl_absorpt_correction_type    empirical
_exptl_absorpt_process_details    'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min    .5416
_exptl_absorpt_correction_T_max   1.0000
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'CCD area detector'
_diffrn_measurement_method        'phi and omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          none
_diffrn_standards_interval_count  none
_diffrn_standards_interval_time   none
_diffrn_standards_decay_%         none
_diffrn_reflns_number             1778
_diffrn_reflns_av_R_equivalents   0.0352
_diffrn_reflns_av_sigmaI/netI     0.0389
_diffrn_reflns_limit_h_min        -8
_diffrn_reflns_limit_h_max        2
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -9
_diffrn_reflns_limit_l_max        9
_diffrn_reflns_theta_min          2.86
_diffrn_reflns_theta_max          25.06
_reflns_number_total              1084
_reflns_number_gt                 966
_reflns_threshold_expression      >2sigma(I)
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0778P)^2^+10.9294P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.026(3)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          1084
_refine_ls_number_parameters      96
_refine_ls_number_restraints      0
_refine_ls_R_factor_ref           0.0609
_refine_ls_R_factor_gt            0.0524
_refine_ls_wR_factor_ref          0.1478
_refine_ls_wR_factor_gt           0.1368
_refine_ls_goodness_of_fit_ref    1.182
_refine_ls_restrained_S_all       1.182
_refine_ls_shift/su_max           0.003
_refine_ls_shift/su_mean          0.001
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
In In 0.76545(9) 0.90057(7) 0.24344(8) 0.0120(4) Uani 1 1 d . . .
P1 P 0.8668(4) 0.5972(3) 0.1766(4) 0.0160(7) Uani 1 1 d . . .
K K 1.1788(4) 0.8201(3) 0.0565(3) 0.0291(7) Uani 1 1 d . . .
P2 P 0.5551(4) 0.6407(3) 0.3099(3) 0.0134(7) Uani 1 1 d . . .
O1 O 0.5384(10) 0.7823(7) 0.2658(10) 0.0189(17) Uani 1 1 d . . .
O2 O 0.9871(10) 0.4940(7) 0.2828(9) 0.0156(16) Uani 1 1 d . . .
O3 O 0.9261(11) 0.7297(8) 0.2547(12) 0.030(2) Uani 1 1 d . . .
O4 O 0.6565(11) 0.5707(7) 0.1850(9) 0.0174(16) Uiso 1 1 d . . .
O5 O 0.6762(15) 0.6082(8) 0.4792(11) 0.031(2) Uani 1 1 d . . .
O6 O 0.3592(12) 0.5834(7) 0.2687(12) 0.028(2) Uani 1 1 d . . .
O7 O 0.8633(17) 0.5901(12) 0.0024(12) 0.053(4) Uani 1 1 d . . .
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
In 0.0096(5) 0.0164(6) 0.0126(5) 0.0041(3) 0.0073(3) 0.0013(3)
P1 0.0150(14) 0.0235(16) 0.0138(14) 0.0001(10) 0.0112(11) 0.0067(11)
K 0.0266(15) 0.0402(17) 0.0231(14) -0.0015(11) 0.0110(12) 0.0006(11)
P2 0.0122(13) 0.0157(14) 0.0146(13) -0.0039(11) 0.0074(10) -0.0009(11)
O1 0.019(4) 0.015(4) 0.023(4) 0.004(3) 0.007(3) 0.000(3)
O2 0.016(4) 0.015(4) 0.020(4) -0.006(3) 0.011(3) 0.002(3)
O3 0.011(4) 0.029(5) 0.050(6) -0.001(4) 0.010(4) 0.004(3)
O5 0.049(6) 0.030(5) 0.017(4) 0.000(3) 0.014(4) -0.001(4)
O6 0.014(4) 0.018(4) 0.057(6) -0.009(4) 0.020(4) -0.003(3)
O7 0.058(7) 0.088(9) 0.019(5) 0.015(5) 0.020(5) 0.050(6)
_cod_database_code 4000467