Modulated crystal structure of InMo~4~O~6~
Schultz, Peter; Simon, Arndt; Oeckler, Oliver; Acta Crystallographica Section B 72 (2016) 642–649; doi:10.1107/S205252061600874X

data_2107637
_publ_section_title
;
 Modulated crystal structure of InMo~4~O~6~
;
_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/(\s^2^(F)+0.000225F^2^)
_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>3\s(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