Asymmetrical Polar Modification of a Bivanadium-Capped Keggin POM by Multiple Cu−N Coordination Polymeric Chains
Sha, Jing-quan; Peng, Jun; Liu, Hong-sheng; Chen, Jing; Tian, Ai-xiang; Zhang, Peng-peng; Inorganic Chemistry 46 (2007) 11183–11189; doi:10.1021/ic7014308

data_4333468
_publ_section_title
;
 Asymmetrical Polar Modification of a Bivanadium-Capped Keggin POM by
 Multiple Cu&#x2212;N Coordination Polymeric Chains
;
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11183
_journal_page_last               11189
_journal_paper_doi               10.1021/ic7014308
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C48 H38 As Cu3 Mo12 N8 O43 V2'
_chemical_formula_weight         2933.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                93.971(5)
_cell_angle_beta                 104.876(4)
_cell_angle_gamma                110.758(5)
_cell_formula_units_Z            1
_cell_length_a                   12.274(4)
_cell_length_b                   12.872(4)
_cell_length_c                   13.108(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1842.0(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8920
_diffrn_reflns_theta_full        25.52
_diffrn_reflns_theta_max         25.52
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    3.599
_exptl_crystal_density_diffrn    2.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1396
_refine_diff_density_max         2.027
_refine_diff_density_min         -1.751
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         6200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0968P)^2^+1.3526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.1998
_reflns_number_gt                3848
_reflns_number_total             6200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7014308sup1.cif
_cod_data_source_block           2
_cod_database_code               4333468