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_4510589
_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         'C18 H10 Ag3 Mo12 N14 O40 P'
_chemical_formula_sum            'C18 H10 Ag3 Mo12 N14 O40 P'
_chemical_formula_weight         2568.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 96.776(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.385(5)
_cell_length_b                   32.060(5)
_cell_length_c                   31.248(5)
_cell_measurement_temperature    293(2)
_cell_volume                     10331(5)
_computing_cell_refinement       'Bruker XSCANS'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            29153
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    4.064
_exptl_absorpt_correction_T_max  0.481
_exptl_absorpt_correction_T_min  0.323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   adabs(Sheldrick,1996)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9568.0
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         9121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0190P)^2^+55.1143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0537
_reflns_number_gt                7971
_reflns_number_total             9121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500045q_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      C2/c
_cod_database_code               4510589