0D and 1D dimensional structures based on the combination of polyoxometalates, transition metal coordination complexes and organic amines
Shi, Shu-Yun; Zou, Yong-Cun; Cui, Xiao-Bing; Xu, Jia-Ning; Wang, Yan; Wang, Guo-Wu; Yang, Guang-Di; Xu, Ji-Qing; Wang, Tie-Gang; Gao, Zhong-Min; CrystEngComm 12 (2010) 2122–; doi:10.1039/b914655e

data_7211790
_publ_section_title
;
 0D and 1D dimensional structures based on the combination of
 polyoxometalates, transition metal coordination complexes and organic
 amines
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2122
_journal_paper_doi               10.1039/b914655e
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C58 H49 Mo8 N10 O46 P V6 Zn2'
_chemical_formula_weight         2856.94
_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                116.77(3)
_cell_angle_beta                 96.74(3)
_cell_angle_gamma                93.50(3)
_cell_formula_units_Z            1
_cell_length_a                   13.537(3)
_cell_length_b                   13.544(3)
_cell_length_c                   13.894(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2239.9(11)
_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_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0837
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18685
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    2.309
_exptl_absorpt_correction_T_max  0.6038
_exptl_absorpt_correction_T_min  0.4340
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.686
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         8711
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1335P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2083
_refine_ls_wR_factor_ref         0.2416
_reflns_number_gt                5002
_reflns_number_total             8711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914655e.txt
_cod_data_source_block           k-3
_cod_original_cell_volume        2239.9(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7211790