Assembly of Modular Asymmetric Organic-Inorganic Polyoxometalate Hybrids into Anisotropic Nanostructures
Mali H. Rosnes; Chiara Musumeci; Chullikkattil P. Pradeep; Jennifer S. Mathieson; De-Liang Long; Yu-Fei Song; Bruno Pignataro; Richard Cogdell; Leroy Cronin; Journal of the American Chemical Society 132 (2010) 15490–15492; doi:10.1021/ja1066338

data_4103454
_publ_section_title
;
 Assembly of Modular Asymmetric Organic-Inorganic Polyoxometalate Hybrids
 into Anisotropic Nanostructures
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15490
_journal_page_last               15492
_journal_paper_doi               10.1021/ja1066338
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         '3(C16 H36 N +), (C34 H41 Mn Mo6 N O24 3-)'
_chemical_formula_sum            'C82 H149 Mn Mo6 N4 O24'
_chemical_formula_weight         2205.63
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.5980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.6269(2)
_cell_length_b                   14.3093(2)
_cell_length_c                   26.7863(2)
_cell_measurement_reflns_used    14584
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.5
_cell_measurement_theta_min      3.5
_cell_volume                     9435.65(17)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Oxford Diffraction Gemini CCD'
_diffrn_measurement_method       '\w & \p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35651
_diffrn_reflns_theta_full        50.00
_diffrn_reflns_theta_max         50.00
_diffrn_reflns_theta_min         3.50
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    7.955
_exptl_absorpt_correction_T_max  0.672
_exptl_absorpt_correction_T_min  0.397
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4552
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.95
_refine_diff_density_min         -0.64
_refine_diff_density_rms         0.17
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         9576
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0766
_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^)+(0.1814P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2470
_refine_ls_wR_factor_ref         0.2630
_reflns_number_gt                6201
_reflns_number_total             9576
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja1066338_si_002_1.cif
_cod_data_source_block           mr325n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4103454