#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000468.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_4000468
_journal_name_full               'Chemistry of Materials'
_journal_year                    2004
_chemical_formula_sum            'In O7 P2 Rb'
_chemical_formula_weight         374.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.4330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.55230(10)
_cell_length_b                   10.4201(3)
_cell_length_c                   8.5026(2)
_cell_measurement_reflns_used    6082
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.50
_cell_measurement_theta_min      2.80
_cell_volume                     644.99(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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6246
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.645
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .3655
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.854
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          .44
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .18
_refine_ls_extinction_coef       0.088(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   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_gt           0.0376
_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)+(0.0551P)²+2.9581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                2024
_reflns_number_total             2141
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4000468
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0404
#END Tags that were not found in dictionaries
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'
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 0.73611(3) 0.09965(3) 0.25691(3) 0.00467(13) Uani 1 1 d . . .
Rb Rb 0.31339(6) 0.18488(5) 0.44847(5) 0.01685(15) Uani 1 1 d . . .
P1 P 0.63237(14) 0.09641(9) 0.82559(13) 0.0055(2) Uani 1 1 d . . .
P2 P -0.06190(13) 0.13603(10) 0.68712(12) 0.0054(2) Uani 1 1 d . . .
O1 O 0.5069(4) -0.0038(3) 0.7220(4) 0.0087(5) Uani 1 1 d . . .
O2 O -0.1643(4) 0.0659(3) 0.8077(4) 0.0111(6) Uani 1 1 d . . .
O3 O -0.0478(4) 0.2778(3) 0.7308(4) 0.0105(6) Uani 1 1 d . . .
O4 O 0.5776(4) 0.2301(3) 0.7554(4) 0.0112(6) Uani 1 1 d . . .
O5 O 0.1311(4) 0.0805(3) 0.7310(4) 0.0126(6) Uani 1 1 d . . .
O6 O -0.1753(6) 0.1056(4) 0.5170(4) 0.0186(7) Uani 1 1 d . . .
O7 O 0.6415(6) 0.0877(4) 1.0018(5) 0.0213(8) 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 0.00238(16) 0.00537(17) 0.00477(16) 0.00034(8) -0.00165(10) -0.00008(7)
Rb 0.0120(2) 0.0223(3) 0.0135(2) 0.00245(16) -0.00132(16) 0.00045(15)
P1 0.0029(4) 0.0075(4) 0.0048(4) -0.0006(3) -0.0010(3) -0.0026(3)
P2 0.0029(4) 0.0062(4) 0.0059(4) -0.0008(3) -0.0010(3) 0.0007(3)
O1 0.0080(12) 0.0098(12) 0.0073(12) -0.0022(10) 0.0002(10) -0.0039(10)
O2 0.0046(12) 0.0145(14) 0.0126(13) 0.0052(12) -0.0004(10) 0.0016(11)
O3 0.0024(12) 0.0082(13) 0.0200(15) -0.0031(11) 0.0010(11) -0.0001(10)
O4 0.0041(12) 0.0073(12) 0.0201(15) 0.0011(11) -0.0001(11) -0.0009(10)
O5 0.0043(12) 0.0104(13) 0.0224(16) 0.0004(12) 0.0020(11) 0.0022(10)
O6 0.0201(18) 0.0238(18) 0.0086(15) -0.0025(13) -0.0019(13) 0.0010(13)
O7 0.0205(18) 0.036(2) 0.0059(13) -0.0027(14) 0.0013(13) -0.0133(16)
