Synthesis and Crystal Structure of an Open Capsule-Type Octanuclear Heterometallic Sulfide Cluster with a Linked Incomplete Double Cubane Framework without an Intramolecular Inversion Center
Bunsho Kure; Seiji Ogo; Daisuke Inoki; Hidetaka Nakai; Kiyoshi Isobe; Shunichi Fukuzumi; Journal of the American Chemical Society 127 (2005) 14366–14374; doi:10.1021/ja051748q

data_4111974
_publ_section_title
;
 Synthesis and Crystal Structure of an Open Capsule-Type Octanuclear
 Heterometallic Sulfide Cluster with a Linked Incomplete Double Cubane
 Framework without an Intramolecular Inversion Center
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14366
_journal_page_last               14374
_journal_paper_doi               10.1021/ja051748q
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C16.4 H29.1 Cu I Mo N0.7 O4 P Ru S3'
_chemical_formula_weight         814.73
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.171(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.934(4)
_cell_length_b                   23.35(1)
_cell_length_c                   13.258(7)
_cell_measurement_reflns_used    7742
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2750(2)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.9973
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.110
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22174
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    3.187
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_description       Platelet
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         4.00
_refine_diff_density_min         -2.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.809
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     256
_refine_ls_number_reflns         6291
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.01000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1599
_reflns_number_gt                2511
_reflns_number_total             6291
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja051748qsi20050318_094153.cif
_cod_data_source_block           '_001_020504'
_cod_original_cell_volume        2749(2)
_cod_original_formula_sum        'C16.40 H29.10 Cu I Mo N0.70 O4 P Ru S3 '
_cod_database_code               4111974