#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:01:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180368 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/37/7203762.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_7203762
loop_
_publ_author_name
'Sardar, Kripasindhu'
'Dan, Meenakshi'
'Schwenzer, Birgit'
'Rao, C. N. R.'
_publ_section_title
;
 A simple single-source precursor route to the nanostructures of AlN,
 GaN and InN
;
_journal_issue                   22
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2175
_journal_paper_doi               10.1039/b502887f
_journal_volume                  15
_journal_year                    2005
_chemical_formula_sum            'C H4 Cl In0.33 N2 O'
_chemical_formula_weight         133.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   13.91760(10)
_cell_length_b                   13.91760(10)
_cell_length_c                   13.91760(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2695.83(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10279
_diffrn_reflns_theta_max         23.20
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    2.351
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.724698
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.255
_refine_ls_goodness_of_fit_obs   1.288
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.255
_refine_ls_restrained_S_obs      1.288
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_obs          0.0227
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0316P)²+1.1583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0574
_refine_ls_wR_factor_obs         0.0568
_reflns_number_observed          608
_reflns_number_total             651
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b502887f.txt
_cod_data_source_block           try1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+1.1583P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+1.1583P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pa-3
_cod_database_code               7203762
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'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
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
In1 0.0248(2) 0.0248(2) 0.0248(2) -0.00037(8) -0.00037(8) 0.00037(8)
Cl1 0.0260(4) 0.0436(5) 0.0540(5) 0.0023(4) 0.0025(3) 0.0037(4)
O1 0.0397(12) 0.0263(11) 0.0551(14) 0.0003(10) -0.0111(10) -0.0012(10)
C1 0.033(2) 0.031(2) 0.046(2) 0.0010(14) 0.0022(15) -0.0039(14)
N1 0.063(2) 0.029(2) 0.085(2) -0.0075(15) -0.015(2) -0.0019(14)
N2 0.055(2) 0.040(2) 0.146(4) -0.004(2) -0.050(2) -0.007(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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
In1 In 0.847020(14) 0.347020(14) 0.152980(14) 0.0248(2) Uani 1 d S .
Cl1 Cl 0.67265(6) 0.37383(6) 0.17201(6) 0.0412(2) Uani 1 d . .
O1 O 0.8689(2) 0.5015(2) 0.1671(2) 0.0403(5) Uani 1 d . .
C1 C 0.9294(2) 0.5548(2) 0.2086(2) 0.0367(8) Uani 1 d . .
N1 N 0.9126(3) 0.6478(2) 0.2141(3) 0.0587(9) Uani 1 d . .
H1 H 0.8610(3) 0.6714(2) 0.1896(3) 0.070 Uiso 1 calc R .
H2 H 0.9532(3) 0.6850(2) 0.2422(3) 0.070 Uiso 1 calc R .
N2 N 1.0074(2) 0.5217(2) 0.2483(3) 0.0804(12) Uani 1 d . .
H3 H 1.0195(2) 0.4611(2) 0.2469(3) 0.096 Uiso 1 calc R .
H4 H 1.0469(2) 0.5604(2) 0.2759(3) 0.096 Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 In1 O1 87.90(9) 11_556 8_645 ?
O1 In1 O1 87.90(9) 11_556 . ?
O1 In1 O1 87.90(9) 8_645 . ?
O1 In1 Cl1 176.02(6) 11_556 . ?
O1 In1 Cl1 89.79(6) 8_645 . ?
O1 In1 Cl1 88.79(6) . . ?
O1 In1 Cl1 88.78(6) 11_556 11_556 ?
O1 In1 Cl1 176.02(6) 8_645 11_556 ?
O1 In1 Cl1 89.79(6) . 11_556 ?
Cl1 In1 Cl1 93.40(3) . 11_556 ?
O1 In1 Cl1 89.79(6) 11_556 8_645 ?
O1 In1 Cl1 88.78(6) 8_645 8_645 ?
O1 In1 Cl1 176.02(6) . 8_645 ?
Cl1 In1 Cl1 93.40(3) . 8_645 ?
Cl1 In1 Cl1 93.40(3) 11_556 8_645 ?
C1 O1 In1 135.6(2) . . ?
O1 C1 N2 122.8(3) . . ?
O1 C1 N1 119.1(3) . . ?
N2 C1 N1 118.1(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O1 2.180(2) 11_556 ?
In1 O1 2.180(2) 8_645 ?
In1 O1 2.180(2) . ?
In1 Cl1 2.4696(8) . ?
In1 Cl1 2.4696(8) 11_556 ?
In1 Cl1 2.4696(8) 8_645 ?
O1 C1 1.263(4) . ?
C1 N2 1.303(4) . ?
C1 N1 1.318(4) . ?
