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_4510590
_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 H26 Ag6 Co N28 O40 W12, 2(O)'
_chemical_formula_sum            'C36 H26 Ag6 Co N28 O42 W12'
_chemical_formula_weight         4435.08
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                105.033(5)
_cell_angle_beta                 99.809(5)
_cell_angle_gamma                115.518(5)
_cell_formula_units_Z            1
_cell_length_a                   11.830(5)
_cell_length_b                   12.709(5)
_cell_length_c                   14.789(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1833.6(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0812
_diffrn_reflns_av_sigmaI/netI    0.1552
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9953
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    20.621
_exptl_absorpt_correction_T_max  0.004
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1971
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.27
_refine_diff_density_max         4.173
_refine_diff_density_min         -3.028
_refine_diff_density_rms         0.491
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         6324
_refine_ls_number_restraints     197
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1811
_refine_ls_R_factor_gt           0.1022
_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^)+(0.1075P)^2^+195.3812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2434
_refine_ls_wR_factor_ref         0.2915
_reflns_number_gt                3284
_reflns_number_total             6462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500045q_si_002.cif
_cod_data_source_block           2_audit_creation_method_SHELXL-97
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/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 4510589--4510591.cif.
;
_cod_database_code               4510590