Synthesis and properties of charge-transfer solids with cluster units [Mo6X14]2− (X = Br, I)
Saito, Gunzi; Hosoda, Hidemasa; Yoshida, Yukihiro; Hagiwara, Jun; Nishimura, Kazukuni; Yamochi, Hideki; Otsuka, Akihiro; Hiramatsu, Takaaki; Shimazaki, Yuichi; Kirakci, Kaplan; Cordier, Stéphane; Perrin, Christiane; Journal of Materials Chemistry 22 (2012) 19774–; doi:10.1039/c2jm33086e

data_7208627
_publ_section_title
;
 Synthesis and properties of charge-transfer solids with cluster units
 [Mo6X14]2&#x2212; (X = Br, I)
;
_journal_issue                   37
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              19774
_journal_paper_doi               10.1039/c2jm33086e
_journal_volume                  22
_journal_year                    2012
_chemical_formula_sum            'C94 H70 Br14 Cl2 Cu2 Mo6 N10'
_chemical_formula_weight         3231.96
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Mon Jun 20 23:19:44 2011'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                94.76(3)
_cell_angle_beta                 116.67(3)
_cell_angle_gamma                87.57(3)
_cell_formula_units_Z            1
_cell_length_a                   13.088(4)
_cell_length_b                   13.410(4)
_cell_length_c                   15.620(4)
_cell_measurement_reflns_used    21887
_cell_measurement_temperature    133.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2441.3(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  'teXsan Ver. 2.0'
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      133.2
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9916
_diffrn_measured_fraction_theta_max 0.9916
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23643
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    7.061
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1343.00
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.51
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     577
_refine_ls_number_reflns         11072
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.0009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                9092
_reflns_number_total             11072
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2jm33086e.txt
_cod_data_source_block           Cu2(\m-Cl)2(perbpa)2
_cod_original_cell_volume        2441(3)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7208627