#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000153.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_4000153
_journal_name_full               'Chemistry of Materials'
_journal_year                    2002
_chemical_formula_sum            'In2 O15 Se6'
_chemical_formula_weight         943.4
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 105.4780(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1463(5)
_cell_length_b                   13.3210(6)
_cell_length_c                   9.7149(4)
_cell_measurement_temperature    293.0(2)
_cell_volume                     1390.15(11)
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Bruker SMART CCD 1K'
_diffrn_measurement_method       'Bruker SMART'
_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  0.1362
_diffrn_reflns_av_sigmaI/netI    0.1410
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4693
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_crystal_density_diffrn    4.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1688
_refine_ls_extinction_coef       0.0015(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.0679
_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)+(0.0798P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                804
_reflns_number_total             1514
_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      Pc
_cod_database_code               4000153
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, 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
Re Re 0.11977(13) 0.01330(12) 0.21032(11) 0.0824(7) Uani 1 1 d . . .
Nb Nb 0.4906(2) 0.10446(17) 0.4000(2) 0.0418(7) Uani 1 1 d . . .
O3 O 0.5314(19) 0.1078(12) 0.2374(14) 0.062(5) Uani 1 1 d . . .
O1 O 0.4498(15) 0.0500(10) 0.5829(13) 0.039(4) Uani 1 1 d . . .
O8 O -0.026(3) -0.049(2) 0.257(2) 0.129(8) Uiso 1 1 d . . .
O4 O 0.6811(15) 0.1551(13) 0.4641(16) 0.064(5) Uani 1 1 d . . .
O2 O 0.3769(16) 0.2209(13) 0.4184(13) 0.056(4) Uani 1 1 d . . .
O7 O 0.033(3) 0.134(2) 0.155(3) 0.150(10) Uiso 1 1 d . . .
O5 O 0.2652(17) 0.0362(12) 0.3339(15) 0.063(5) Uani 1 1 d . . .
C1 C 0.432(3) 0.1235(18) 0.682(2) 0.076(9) Uani 1 1 d . . .
H1A H 0.3370 0.1088 0.7174 0.114 Uiso 1 1 calc R . .
H1B H 0.4271 0.1924 0.6473 0.114 Uiso 1 1 calc R . .
H1C H 0.5206 0.1182 0.7466 0.114 Uiso 1 1 calc R . .
O6 O 0.185(4) -0.043(3) 0.102(4) 0.216(15) Uiso 1 1 d . . .
C2 C 0.228(3) 0.268(2) 0.421(3) 0.083(9) Uani 1 1 d . . .
H2A H 0.1673 0.2615 0.3389 0.125 Uiso 1 1 calc R . .
H2B H 0.2420 0.3399 0.4419 0.125 Uiso 1 1 calc R . .
H2C H 0.1739 0.2340 0.4829 0.125 Uiso 1 1 calc R . .
C4 C 0.839(2) 0.176(2) 0.469(3) 0.088(10) Uani 1 1 d . . .
H4A H 0.8969 0.1123 0.4696 0.132 Uiso 1 1 calc R . .
H4B H 0.8740 0.2144 0.5452 0.132 Uiso 1 1 calc R . .
H4C H 0.8573 0.2167 0.3969 0.132 Uiso 1 1 calc R . .
C3 C 0.618(3) 0.105(2) 0.135(2) 0.086(9) Uani 1 1 d . . .
H3A H 0.6487 0.1746 0.1153 0.129 Uiso 1 1 calc R . .
H3B H 0.5548 0.0761 0.0625 0.129 Uiso 1 1 calc R . .
H3C H 0.7106 0.0635 0.1559 0.129 Uiso 1 1 calc R . .
