Assembly of Polyoxometalate-Based Hybrids with Different Helical Channels upon Subtle Ligand Variation
Li, Meng-Ting; Sha, Jing-Quan; Zong, Xi-Ming; Sun, Jing-Wen; Yan, Peng-Fei; Li, Liang; Yang, Xiao-Ning; Crystal Growth & Design 14 (2014) 2794–; doi:10.1021/cg500045q

data_4510591
_publ_section_title
;
 Assembly of Polyoxometalate-Based Hybrids with Different Helical Channels
 upon Subtle Ligand Variation
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2794
_journal_paper_doi               10.1021/cg500045q
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C36 H20 Ag7 Ge N28 O40 W12, 8(O0.50)'
_chemical_formula_sum            'C36 H20 Ag7 Ge N28 O47 W12'
_chemical_formula_weight         4630.58
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_Int_Tables_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                104.870(5)
_cell_angle_beta                 99.856(5)
_cell_angle_gamma                116.097(5)
_cell_formula_units_Z            1
_cell_length_a                   12.387(5)
_cell_length_b                   13.140(5)
_cell_length_c                   14.969(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1998.3(13)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14687
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    19.337
_exptl_absorpt_correction_T_max  0.008
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2057.0
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         4.147
_refine_diff_density_min         -2.228
_refine_diff_density_rms         0.344
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         7036
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0102P)^2^+153.1011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                6216
_reflns_number_total             7036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500045q_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4510589--4510591.cif.'
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               4510591