Assembly of a phospho-molybdic Wells-Dawson-based silver coordination polymer derived from Keggin polyoxoanion cluster.
Dang, Dong-Bin; An, Bing; Bai, Yan; Niu, Jing-Yang; Dalton transactions (Cambridge, England : 2003) 41 (2012) 13856–13861; doi:10.1039/c2dt30476g

data_7020121
_publ_section_title
;
 Assembly of a phospho-molybdic Wells-Dawson-based silver coordination
 polymer derived from Keggin polyoxoanion cluster.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13856
_journal_page_last               13861
_journal_paper_doi               10.1039/c2dt30476g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C46.5 H66 Ag5.5 Mo18 N11.5 O75 P2'
_chemical_formula_weight         4368.25
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.157(14)
_cell_angle_beta                 83.527(16)
_cell_angle_gamma                67.799(13)
_cell_formula_units_Z            2
_cell_length_a                   14.677(10)
_cell_length_b                   16.798(11)
_cell_length_c                   25.188(17)
_cell_measurement_reflns_used    771
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.40
_cell_measurement_theta_min      2.34
_cell_volume                     5713(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.1016
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29423
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    2.949
_exptl_absorpt_correction_T_max  0.6660
_exptl_absorpt_correction_T_min  0.5900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4140
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.560
_refine_diff_density_min         -2.490
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1432
_refine_ls_number_reflns         19975
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0698
_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^)+(0.0900P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.1881
_reflns_number_gt                13449
_reflns_number_total             19975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30476g.txt
_cod_data_source_block           ddb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C46.50 H66 Ag5.50 Mo18 N11.50 O75 P2'
_cod_database_code               7020121