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_4122707
_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            'Ce7 H434 K Mo100 O518'
_chemical_formula_weight         19339.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           73
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_symmetry_space_group_name_Hall  '-I 2b 2c'
_symmetry_space_group_name_H-M   'I b c a'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.3443(10)
_cell_length_b                   32.3864(11)
_cell_length_c                   92.098(3)
_cell_measurement_reflns_used    9615
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.30
_cell_volume                     93491(5)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0518
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_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       113
_diffrn_reflns_limit_l_min       -99
_diffrn_reflns_number            314272
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    3.387
_exptl_absorpt_correction_T_max  0.8226
_exptl_absorpt_correction_T_min  0.7282
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             73624
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.83
_refine_diff_density_min         -4.65
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2683
_refine_ls_number_reflns         45948
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.084
_refine_ls_R_factor_gt           0.058
_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^)+(0.0705P)^2^+4991.1680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.147
_refine_ls_wR_factor_ref         0.190
_reflns_number_gt                35434
_reflns_number_total             45948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5062483_si_003.cif
_cod_data_source_block           wx2582p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4122707--4122708.cif.
;
_cod_original_sg_symbol_H-M      Ibca
_cod_original_formula_sum        'H434 Ce7 K Mo100 O518'
_cod_database_code               4122707