Controlling the Ring Curvature, Solution Assembly, and Reactivity of Gigantic Molybdenum Blue Wheels.
Xuan, Weimin; Surman, Andrew J.; Miras, Haralampos N.; Long, De-Liang; Cronin, Leroy; Journal of the American Chemical Society 136 (2014) 14114–; doi:10.1021/ja5062483

data_4122708
_publ_section_title
;
 Controlling the Ring Curvature, Solution Assembly, and Reactivity of
 Gigantic Molybdenum Blue Wheels.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14114
_journal_paper_doi               10.1021/ja5062483
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'Ce14 H1104 K2 Mo200 O1154'
_chemical_formula_weight         40804.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.786(3)
_cell_angle_beta                 110.338(2)
_cell_angle_gamma                91.695(3)
_cell_formula_units_Z            1
_cell_length_a                   27.0684(14)
_cell_length_b                   28.3041(14)
_cell_length_c                   35.7553(18)
_cell_measurement_reflns_used    9539
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.36
_cell_volume                     25624(2)
_computing_cell_refinement       Apex2
_computing_data_collection       Apex2
_computing_data_reduction        Apex2
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex II Quasar'
_diffrn_measurement_method       '\w & \p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            279713
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.80
_exptl_absorpt_coefficient_mu    3.105
_exptl_absorpt_correction_T_max  0.8602
_exptl_absorpt_correction_T_min  0.7465
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             19586
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.28
_refine_diff_density_min         -2.99
_refine_diff_density_rms         0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5380
_refine_ls_number_reflns         100358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0788P)^2^+429.1855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1793
_reflns_number_gt                75405
_reflns_number_total             100358
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5062483_si_002.cif
_cod_data_source_block           wx51951
_cod_depositor_comments
'Adding full bibliography for 4122707--4122708.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'H1104 Ce14 K2 Mo200 O1154'
_cod_database_code               4122708