Inter-cluster Distance Dependence of Electrical Properties in Single Crystals of a Mixed-valence Polyoxometalate
Tsunashima, Ryo; Nakamura, Ippei; Oue, Rika; Koga, Seiya; Oki, Hirofumi; Nakamura, Takayoshi; Noro, Shin-ichiro; Akutagawa, Tomoyuki; Dalton Trans.  (2017) –; doi:10.1039/C7DT02623D

data_7044065
_publ_section_title
;
 Inter-cluster Distance Dependence of Electrical Properties in Single
 Crystals of a Mixed-valence Polyoxometalate
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02623D
_journal_year                    2017
_chemical_formula_sum            'C132 H295 Mo36 N16 O121 S4'
_chemical_formula_weight         7624.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-06-16 deposited with the CCDC.
2017-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000(4)
_cell_angle_beta                 98.0671(4)
_cell_angle_gamma                90.0000(4)
_cell_formula_units_Z            2
_cell_length_a                   16.5259(4)
_cell_length_b                   22.0689(5)
_cell_length_c                   33.5552(10)
_cell_measurement_reflns_used    28447
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0267
_cell_volume                     12116.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 14.7275
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
scan:
    Number of images: 720
               Slice: -65.0000 - 115.0000
         Image width: 0.2500
            Exp time: 25.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 54.8962
              2theta: 24.9546
scan:
    Number of images: 720
               Slice: -65.0000 - 115.0000
         Image width: 0.2500
            Exp time: 25.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 54.8962
              2theta: 24.9546
scan:
    Number of images: 720
               Slice: -65.0000 - 115.0000
         Image width: 0.2500
            Exp time: 25.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 54.8962
              2theta: 24.9546

;
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       dtintegrate.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0788
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            116918
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.916
_exptl_absorpt_correction_T_max  0.6779
_exptl_absorpt_correction_T_min  0.5972
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             7486
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.768
_refine_diff_density_min         -1.928
_refine_diff_density_rms         0.209
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.32(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2738
_refine_ls_number_reflns         54018
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0634
_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/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1756
_refine_ls_wR_factor_ref         0.1858
_reflns_number_gt                48082
_reflns_number_total             54018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt02623d2.cif
_cod_data_source_block           crystalclear_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      Pn
_cod_database_code               7044065