Diverse polyoxometalate-based metal‒organic complexes constructed by a tetrazole- and pyridyl-containing asymmetric amide ligand or its in situ transformed ligand
Wang, Xiu-Li; Rong, Xing; Liu, Dan-Na; Lin, Hong-Yan; Liu, Guo-Cheng; Wang, Xiang; Song, Ge; CrystEngComm 18 (2016) 5101–; doi:10.1039/C6CE01035K

data_7225206
_publ_section_title
;
 Diverse polyoxometalate-based metal--organic complexes constructed by a
 tetrazole- and pyridyl-containing asymmetric amide ligand or its in situ
 transformed ligand
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              5101
_journal_paper_doi               10.1039/C6CE01035K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C21 H38 Ag N6 O49 P W12'
_chemical_formula_weight         3503.61
_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
_audit_update_record
;
2016-02-29 deposited with the CCDC.
2016-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                89.582(2)
_cell_angle_beta                 87.082(2)
_cell_angle_gamma                86.877(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7322(10)
_cell_length_b                   13.6706(11)
_cell_length_c                   16.5220(14)
_cell_measurement_reflns_used    3610
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.60
_cell_volume                     2867.7(4)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0676
_diffrn_reflns_av_unetI/netI     0.1237
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16447
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    24.434
_exptl_absorpt_correction_T_max  0.0901
_exptl_absorpt_correction_T_min  0.0512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            ORANGE-RED
_exptl_crystal_density_diffrn    4.057
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         5.108
_refine_diff_density_min         -4.613
_refine_diff_density_rms         0.631
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         10111
_refine_ls_number_restraints     1080
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0722
_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^)+(0.1195P)^2^+20.1729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1954
_refine_ls_wR_factor_ref         0.2218
_reflns_number_gt                7344
_reflns_number_total             10111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01035k2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7225203--7225206.cif.

2018-03-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C42 H76 Ag2 N12 O98 P2 W24'
_cod_original_formula_weight         7007.23
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7225206