Thermal-induced dynamic self-assembly of adenine-grafted polyoxometalate complexes.
He, Zhenfeng; Yan, Yi; Li, Bao; Ai, Hui; Wang, Huanbing; Li, Haolong; Wu, Lixin; Dalton transactions (Cambridge, England : 2003) 41 (2012) 10043–10051; doi:10.1039/c2dt30421j

data_7019750
_publ_section_title
;
 Thermal-induced dynamic self-assembly of adenine-grafted polyoxometalate
 complexes.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10043
_journal_page_last               10051
_journal_paper_doi               10.1039/c2dt30421j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C70 H134 Mn Mo6 N15 O26'
_chemical_formula_weight         2232.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.67(3)
_cell_angle_beta                 87.67(3)
_cell_angle_gamma                84.46(3)
_cell_formula_units_Z            1
_cell_length_a                   9.5446(19)
_cell_length_b                   16.699(3)
_cell_length_c                   19.874(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3079.4(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_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  0.0969
_diffrn_reflns_av_sigmaI/netI    0.1368
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29312
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.748
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_refine_diff_density_max         3.101
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.698
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         13534
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.709
_refine_ls_R_factor_all          0.2166
_refine_ls_R_factor_gt           0.1766
_refine_ls_shift/su_max          1.656
_refine_ls_shift/su_mean         0.092
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4753
_refine_ls_wR_factor_ref         0.5026
_reflns_number_gt                8222
_reflns_number_total             13534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30421j.txt
_cod_data_source_block           yanyi-i
_cod_original_cell_volume        3079.5(10)
_cod_database_code               7019750