Three multi-nuclear clusters and one infinite chain induced by a pendant 4-butyl-1H-pyrazole ligand for modification of Keggin anions.
Tian, Ai-xiang; Ning, Ya-li; Ying, Jun; Hou, Xue; Li, Tian-jiao; Wang, Xiu-li; Dalton transactions (Cambridge, England : 2003) 44 (2015) 386–394; doi:10.1039/c4dt02821j

data_7032977
_publ_section_title
;
 Three multi-nuclear clusters and one infinite chain induced by a pendant
 4-butyl-1H-pyrazole ligand for modification of Keggin anions.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              386
_journal_page_last               394
_journal_paper_doi               10.1039/c4dt02821j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C28 H56 Ag5 Mo24 N8 O86 P2'
_chemical_formula_weight         4785
_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                94.672(5)
_cell_angle_beta                 107.070(5)
_cell_angle_gamma                110.939(5)
_cell_formula_units_Z            1
_cell_length_a                   11.928(5)
_cell_length_b                   12.117(5)
_cell_length_c                   18.608(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2348.3(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0122
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11764
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    4.255
_exptl_absorpt_correction_T_max  0.600
_exptl_absorpt_correction_T_min  0.494
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2229
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.429
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         8204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+17.7730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                7063
_reflns_number_total             8287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02821j2.cif
_cod_data_source_block           compound-4
_cod_depositor_comments
'Adding full bibliography for 7032974--7032977.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7032977