#------------------------------------------------------------------------------
#$Date: 2016-08-02 11:28:30 +0300 (Tue, 02 Aug 2016) $
#$Revision: 184761 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/76/2107637.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2107637
loop_
_publ_author_name
'Schultz, Peter'
'Simon, Arndt'
'Oeckler, Oliver'
_publ_section_title
;
 Modulated crystal structure of InMo₄O₆
;
_journal_coeditor_code           DK5041
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              642
_journal_page_last               649
_journal_paper_doi               10.1107/S205252061600874X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         'In1 Mo4 O6'
_chemical_formula_structural     'In1 Mo4 O6'
_chemical_formula_sum            'In Mo4 O6'
_chemical_formula_weight         594.55
_chemical_name_common            'indium molybdate'
_chemical_name_systematic        'indium tetramolybdenum hexoxide'
_space_group_IT_number           127
_space_group_ssg_name            P4/mbm(00\g)00ss
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      127
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6664(9)
_cell_length_b                   9.6664(9)
_cell_length_c                   2.8645(3)
_cell_measurement_reflns_used    15099
_cell_measurement_temperature    293
_cell_measurement_theta_max      34.05
_cell_measurement_theta_min      4.215
_cell_modulation_dimension       1
_cell_volume                     267.66(5)
_computing_cell_refinement       'IPDS software package (Stoe, 2002)'
_computing_data_collection       'IPDS software package (Stoe, 2002)'
_computing_data_reduction        'X-Area (Stoe, 2002)'
_computing_molecular_graphics    'Diamond 3.1'
_computing_structure_refinement
'JANA2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'imaging plate'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'area detector diffractometer'
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_sigmaI/netI    0.037
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            14543
_diffrn_reflns_theta_full        33.43
_diffrn_reflns_theta_max         33.43
_diffrn_reflns_theta_min         3.7
_exptl_absorpt_coefficient_mu    13.32
_exptl_absorpt_correction_T_max  0.532
_exptl_absorpt_correction_T_min  0.287
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'Jana2006  (Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.38
_exptl_crystal_description       'black needle'
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.77
_refine_diff_density_min         -2.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.85
_refine_ls_goodness_of_fit_ref   3.66
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_constraints    0
_refine_ls_number_parameters     30
_refine_ls_number_reflns         800
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(σ²(F)+0.000225F²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                686
_reflns_number_total             800
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            dk5041sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        267.66(6)
_cod_original_formula_sum        'In1 Mo4 O6'
_cod_database_code               2107637
loop_
_space_group_symop_ssg_id
_space_group_symop_ssg_operation_algebraic
1 x1,x2,x3,x4
2 -x1,-x2,x3,x4
3 -x2,x1,x3,x4
4 x2,-x1,x3,x4
5 -x1+1/2,x2+1/2,-x3,-x4+1/2
6 x1+1/2,-x2+1/2,-x3,-x4+1/2
7 x2+1/2,x1+1/2,-x3,-x4+1/2
8 -x2+1/2,-x1+1/2,-x3,-x4+1/2
9 -x1,-x2,-x3,-x4
10 x1,x2,-x3,-x4
11 x2,-x1,-x3,-x4
12 -x2,x1,-x3,-x4
13 x1+1/2,-x2+1/2,x3,x4+1/2
14 -x1+1/2,x2+1/2,x3,x4+1/2
15 -x2+1/2,-x1+1/2,x3,x4+1/2
16 x2+1/2,x1+1/2,x3,x4+1/2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-y-1/2, -x-1/2, z'
'y-1/2, x-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
In1 In 0 0 0 Uani 0.0146(3) 2 1 d
Mo1 Mo 0.60152(4) 0.10152(4) 0 Uani 0.00569(17) 4 1 d
Mo2 Mo 0.35697(4) 0.14303(4) 0.5 Uani 0.00926(18) 4 1 d
O1 O 0.4558(4) 0.2579(4) 0 Uani 0.0089(7) 8 1 d
O2 O 0.7059(3) 0.2059(3) 0.5 Uani 0.0066(7) 4 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
In1 In 0.0159(3) 0.0159(3) 0.0119(8) 0 0 0
Mo1 Mo 0.0060(3) 0.0060(3) 0.0051(3) -0.00044(14) 0 0
Mo2 Mo 0.0052(3) 0.0052(3) 0.0173(4) -0.00049(14) 0 0
O1 O 0.0124(13) 0.0085(13) 0.0057(11) 0.0040(12) 0 0
O2 O 0.0081(11) 0.0081(11) 0.0036(16) -0.0063(16) 0 0
loop_
_atom_site_displace_Fourier_atom_site_label
_atom_site_displace_Fourier_axis
_atom_site_displace_Fourier_wave_vector_seq_id
_atom_site_displace_Fourier_param_cos
_atom_site_displace_Fourier_param_sin
Mo1 x 1 -0.00033(6) 0
Mo1 y 1 0.00033(6) 0
Mo1 z 1 0 0
Mo2 x 1 0.00268(7) 0
Mo2 y 1 0.00268(7) 0
Mo2 z 1 0 0
O1 x 1 0.0017(6) 0
O1 y 1 0.0043(5) 0
O1 z 1 0 0.008(2)
loop_
_atom_site_displace_special_func_atom_site_label
_atom_site_displace_special_func_sawtooth_ax
_atom_site_displace_special_func_sawtooth_ay
_atom_site_displace_special_func_sawtooth_az
_atom_site_displace_special_func_sawtooth_c
_atom_site_displace_special_func_sawtooth_w
In1 0.0001 0.0001 -0.1918(10) 0 1
loop_
_atom_site_Fourier_wave_vector_seq_id
_jana_atom_site_fourier_wave_vector_q1_coeff
1 1
loop_
_atom_site_U_Fourier_atom_site_label
_atom_site_U_Fourier_tens_elem
_atom_site_U_Fourier_wave_vector_seq_id
_atom_site_U_Fourier_param_cos
_atom_site_U_Fourier_param_sin
In1 U11 1 -0.0015(3) 0
In1 U22 1 -0.0015(3) 0
In1 U33 1 0.0050(7) 0
In1 U12 1 0 0
In1 U13 1 0 0
In1 U23 1 0 0
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
In -0.7276 1.3100 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Mo -1.6832 0.6857 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.000000 0.000000 0.153600
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
O2 Mo1 O2 90.0(4) . 1_556
O2 Mo1 O1 88.55(17) . 7_545
O2 Mo1 O1 88.55(17) 1_556 7_545
O2 Mo1 O1 88.55(17) . .
O2 Mo1 O1 88.55(17) 1_556 .
O1 Mo1 O1 175.9(5) 7_545 .
O2 Mo1 Mo1 135.0(2) . 9_655
O2 Mo1 Mo1 135.0(2) 1_556 9_655
O1 Mo1 Mo1 92.0(2) 7_545 9_655
O1 Mo1 Mo1 92.0(2) . 9_655
O2 Mo1 Mo2 89.35(15) . .
O2 Mo1 Mo2 135.55(2) 1_556 .
O1 Mo1 Mo2 135.85(17) 7_545 .
O1 Mo1 Mo2 47.00(17) . .
Mo1 Mo1 Mo2 60.21(2) 9_655 .
O2 Mo1 Mo2 89.35(15) . 9_654
O2 Mo1 Mo2 135.55(2) 1_556 9_654
O1 Mo1 Mo2 47.00(17) 7_545 9_654
O1 Mo1 Mo2 135.85(17) . 9_654
Mo1 Mo1 Mo2 60.21(2) 9_655 9_654
Mo2 Mo1 Mo2 88.90(4) . 9_654
O2 Mo1 Mo2 135.55(2) . 9_655
O2 Mo1 Mo2 89.35(15) 1_556 9_655
O1 Mo1 Mo2 47.00(17) 7_545 9_655
O1 Mo1 Mo2 135.85(17) . 9_655
Mo1 Mo1 Mo2 60.21(2) 9_655 9_655
Mo2 Mo1 Mo2 120.41(5) . 9_655
Mo2 Mo1 Mo2 61.67(3) 9_654 9_655
O2 Mo1 Mo2 135.55(2) . 1_556
O2 Mo1 Mo2 89.35(15) 1_556 1_556
O1 Mo1 Mo2 135.86(17) 7_545 1_556
O1 Mo1 Mo2 47.00(17) . 1_556
Mo1 Mo1 Mo2 60.21(2) 9_655 1_556
Mo2 Mo1 Mo2 61.67(3) . 1_556
Mo2 Mo1 Mo2 120.41(5) 9_654 1_556
Mo2 Mo1 Mo2 88.90(4) 9_655 1_556
O2 Mo1 Mo1 45.0(2) . 1_554
O2 Mo1 Mo1 135.0(2) 1_556 1_554
O1 Mo1 Mo1 90.0 7_545 1_554
O1 Mo1 Mo1 90.0 . 1_554
Mo1 Mo1 Mo1 90.0 9_655 1_554
Mo2 Mo1 Mo1 59.163(13) . 1_554
Mo2 Mo1 Mo1 59.163(13) 9_654 1_554
Mo2 Mo1 Mo1 120.836(13) 9_655 1_554
Mo2 Mo1 Mo1 120.836(13) 1_556 1_554
O2 Mo1 Mo1 135.0(2) . 1_556
O2 Mo1 Mo1 45.0(2) 1_556 1_556
O1 Mo1 Mo1 90.0 7_545 1_556
O1 Mo1 Mo1 90.0 . 1_556
Mo1 Mo1 Mo1 90.0 9_655 1_556
Mo2 Mo1 Mo1 120.836(13) . 1_556
Mo2 Mo1 Mo1 120.836(13) 9_654 1_556
Mo2 Mo1 Mo1 59.163(13) 9_655 1_556
Mo2 Mo1 Mo1 59.163(14) 1_556 1_556
Mo1 Mo1 Mo1 180.0 1_554 1_556
O1 Mo2 O1 174.1(4) . 15_664
O1 Mo2 O1 91.0(3) . 15_665
O1 Mo2 O1 88.7(3) 15_664 15_665
O1 Mo2 O1 88.7(3) . 1_554
O1 Mo2 O1 91.0(3) 15_664 1_554
O1 Mo2 O1 174.1(4) 15_665 1_554
O1 Mo2 O2 87.0(2) . 11_564
O1 Mo2 O2 87.0(2) 15_664 11_564
O1 Mo2 O2 87.0(2) 15_665 11_564
O1 Mo2 O2 87.0(2) 1_554 11_564
O1 Mo2 Mo1 138.5(2) . 9_654
O1 Mo2 Mo1 47.4(2) 15_664 9_654
O1 Mo2 Mo1 92.3(2) 15_665 9_654
O1 Mo2 Mo1 91.85(19) 1_554 9_654
O2 Mo2 Mo1 134.45(2) 11_564 9_654
O1 Mo2 Mo1 91.85(19) . 9_655
O1 Mo2 Mo1 92.3(2) 15_664 9_655
O1 Mo2 Mo1 47.4(2) 15_665 9_655
O1 Mo2 Mo1 138.5(2) 1_554 9_655
O2 Mo2 Mo1 134.45(2) 11_564 9_655
Mo1 Mo2 Mo1 61.67(3) 9_654 9_655
O1 Mo2 Mo1 92.3(2) . 1_554
O1 Mo2 Mo1 91.85(19) 15_664 1_554
O1 Mo2 Mo1 138.5(2) 15_665 1_554
O1 Mo2 Mo1 47.4(2) 1_554 1_554
O2 Mo2 Mo1 134.45(2) 11_564 1_554
Mo1 Mo2 Mo1 59.59(5) 9_654 1_554
Mo1 Mo2 Mo1 91.10(4) 9_655 1_554
O1 Mo2 Mo1 47.4(2) . .
O1 Mo2 Mo1 138.5(2) 15_664 .
O1 Mo2 Mo1 91.85(19) 15_665 .
O1 Mo2 Mo1 92.3(2) 1_554 .
O2 Mo2 Mo1 134.45(2) 11_564 .
Mo1 Mo2 Mo1 91.10(4) 9_654 .
Mo1 Mo2 Mo1 59.59(5) 9_655 .
Mo1 Mo2 Mo1 61.67(3) 1_554 .
O1 Mo2 Mo2 45.67(17) . 1_556
O1 Mo2 Mo2 134.33(17) 15_664 1_556
O1 Mo2 Mo2 45.67(17) 15_665 1_556
O1 Mo2 Mo2 134.33(17) 1_554 1_556
O2 Mo2 Mo2 90.0 11_564 1_556
Mo1 Mo2 Mo2 120.837(13) 9_654 1_556
Mo1 Mo2 Mo2 59.164(13) 9_655 1_556
Mo1 Mo2 Mo2 120.837(13) 1_554 1_556
Mo1 Mo2 Mo2 59.164(13) . 1_556
O1 Mo2 Mo2 134.33(17) . 1_554
O1 Mo2 Mo2 45.67(17) 15_664 1_554
O1 Mo2 Mo2 134.33(17) 15_665 1_554
O1 Mo2 Mo2 45.67(17) 1_554 1_554
O2 Mo2 Mo2 90.0 11_564 1_554
Mo1 Mo2 Mo2 59.164(13) 9_654 1_554
Mo1 Mo2 Mo2 120.837(14) 9_655 1_554
Mo1 Mo2 Mo2 59.164(13) 1_554 1_554
Mo1 Mo2 Mo2 120.837(13) . 1_554
Mo2 Mo2 Mo2 180.0 1_556 1_554
O1 In1 O1 180.0 15_664 7_444
O1 In1 O1 90.0 15_664 13_564
O1 In1 O1 90.0 7_444 13_564
O1 In1 O1 90.0 15_664 5_544
O1 In1 O1 90.000(1) 7_444 5_544
O1 In1 O1 180.0(4) 13_564 5_544
O1 In1 In1 90.0 15_664 1_554
O1 In1 In1 90.0 7_444 1_554
O1 In1 In1 90.0 13_564 1_554
O1 In1 In1 90.0 5_544 1_554
O1 In1 In1 90.0 15_664 1_556
O1 In1 In1 90.0 7_444 1_556
O1 In1 In1 90.0 13_564 1_556
O1 In1 In1 90.0 5_544 1_556
In1 In1 In1 180.0 1_554 1_556
Mo2 O1 Mo2 88.7(3) 1_556 .
Mo2 O1 Mo1 85.6(3) 1_556 .
Mo2 O1 Mo1 85.6(3) . .
Mo2 O1 In1 128.0(2) 1_556 5_554
Mo2 O1 In1 128.0(2) . 5_554
Mo1 O1 In1 126.8(4) . 5_554
Mo1 O2 Mo1 90.0(4) . 1_554
Mo1 O2 Mo2 135.0(2) . 3_655
Mo1 O2 Mo2 135.0(2) 1_554 3_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O2 2.025(7) .
Mo1 O2 2.025(7) 1_556
Mo1 O1 2.064(8) 7_545
Mo1 O1 2.064(8) .
Mo1 Mo1 2.777(2) 9_655
Mo1 Mo2 2.7941(11) .
Mo1 Mo2 2.7942(11) 9_654
Mo1 Mo2 2.7942(11) 9_655
Mo1 Mo2 2.7942(11) 1_556
Mo1 Mo1 2.8645(3) 1_554
Mo1 Mo1 2.8645(3) 1_556
Mo2 O1 2.049(6) .
Mo2 O1 2.049(6) 15_664
Mo2 O1 2.049(6) 15_665
Mo2 O1 2.049(6) 1_554
Mo2 O2 2.059(10) 11_564
Mo2 Mo1 2.7941(11) 9_654
Mo2 Mo1 2.7941(11) 9_655
Mo2 Mo1 2.7941(11) 1_554
Mo2 Mo2 2.8645(3) 1_556
Mo2 Mo2 2.8645(3) 1_554
In1 O1 2.379(8) 15_664
In1 O1 2.379(8) 7_444
In1 O1 2.379(8) 13_564
In1 O1 2.379(8) 5_544
In1 In1 2.8645(3) 1_554
In1 In1 2.8645(3) 1_556
O1 Mo2 2.049(6) 1_556
O1 In1 2.379(8) 5_554
O2 Mo1 2.025(7) 1_554
O2 Mo2 2.059(10) 3_655
