Syntheses of POM-templated MOFs containing the isomeric pyridyltetrazole
Sha, Jing-Quan; Sun, Jing-Wen; Wang, Cheng; Li, Guang-Ming; Yan, Peng-Fei; Li, Meng-Ting; Liu, Ming-Yuan; CrystEngComm 14 (2012) 5053–; doi:10.1039/c2ce00025c

data_7208155
_publ_section_title
;
 Syntheses of POM-templated MOFs containing the isomeric pyridyltetrazole
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              5053
_journal_paper_doi               10.1039/c2ce00025c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C24 H16 Ag6 N20 O44 P W12, 6(O)'
_chemical_formula_sum            'C24 H16 Ag6 N20 O50 P W12'
_chemical_formula_weight         4268.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 123.07(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.668(5)
_cell_length_b                   22.274(5)
_cell_length_c                   14.366(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3397(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       '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_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  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16863
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    22.047
_exptl_absorpt_correction_T_max  0.001
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   adabs(Sheldrick,1996)
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3770
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.34
_refine_diff_density_max         3.350
_refine_diff_density_min         -5.129
_refine_diff_density_rms         0.505
_refine_ls_extinction_coef       0.00038(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         5985
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0623
_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^)+(0.0624P)^2^+305.0325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                5171
_reflns_number_total             5985
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce00025c.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C24 H16 Ag6 N20 O50 P W12 '
_cod_database_code               7208155