Ultrathin inorganic molecular nanowire based on polyoxometalates
Zhenxin Zhang; Toru Murayama; Masahiro Sadakane; Hiroko Ariga; Nobuhiro Yasuda; Norihito Sakaguchi; Kiyotaka Asakura; Wataru Ueda; Nature Communications 6 (2015) 7731–; doi:10.1038/ncomms8731

data_1548235
_publ_section_title
;
 Ultrathin inorganic molecular nanowire based on polyoxometalates
;
_journal_name_full               'Nature Communications'
_journal_page_first              7731
_journal_paper_doi               10.1038/ncomms8731
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'Mo6 O21 Te, 3(H2 O), 2(N H4)'
_chemical_formula_sum            'H14 Mo6 N2 O24 Te'
_chemical_formula_weight         1129.37
_space_group_crystal_system      trigonal
_space_group_IT_number           143
_space_group_name_Hall           'P 3'
_space_group_name_H-M_alt        'P 3'
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_atom_sites_solution_hydrogens   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   12.56(3)
_cell_length_b                   12.56(3)
_cell_length_c                   3.944(9)
_cell_measurement_reflns_used    2913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.075
_cell_measurement_theta_min      2.060
_cell_volume                     539(2)
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_collection       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 29
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       'Oscillation Photograph'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_radiation_source         'synchrotron radiation SPring-8 BL40XU'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.78179
_diffrn_reflns_av_R_equivalents  0.1371
_diffrn_reflns_av_unetI/netI     0.2443
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            2913
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        27.974
_diffrn_reflns_theta_max         28.075
_diffrn_reflns_theta_min         2.060
_exptl_absorpt_coefficient_mu    6.182
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.023
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.002
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.169
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.3(3)
_refine_ls_extinction_coef       0.005(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.802
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1171
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.801
_refine_ls_R_factor_all          0.1718
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0678P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.2027
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.958
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                399
_reflns_number_total             1171
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms8731-s2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        539(3)
_cod_database_code               1548235
_shelx_estimated_absorpt_t_min   0.871
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              5132
_shelx_hkl_checksum              91402