From Chain to Network: Design and Analysis of Novel Organic-Inorganic Assemblies from Organically Functionalized Zinc-Substituted Polyoxovanadates and Zinc Organoamine Subunits
Yanfei Qi; Yangguang Li; Chao Qin; Enbo Wang; Hua Jin; Dongrong Xiao; Xinglong Wang; Song Chang; Inorganic Chemistry 46 (2007) 3217–3230; doi:10.1021/ic062338l

data_4307844
_publ_section_title
;
From Chain to Network: Design and Analysis of Novel Organic-Inorganic
Assemblies from Organically Functionalized Zinc-Substituted
Polyoxovanadates and Zinc Organoamine Subunits
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3217
_journal_page_last               3230
_journal_paper_doi               10.1021/ic062338l
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C76 H200 As32 N36 O178 V48 Zn14'
_chemical_formula_weight         10224.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   12.901(3)
_cell_length_b                   22.591(5)
_cell_length_c                   25.299(5)
_cell_measurement_reflns_used    36008
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.80
_cell_volume                     7168(3)
_computing_cell_refinement       'Bruker Smart CCD'
_computing_data_collection       'Bruker Smart CCD'
_computing_data_reduction        'Bruker Smart CCD'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_measurement_method       Oscillation
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            36008
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.392
_exptl_absorpt_correction_T_max  0.202
_exptl_absorpt_correction_T_min  0.124
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4916
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.515
_refine_diff_density_min         -1.303
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         12627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0475
_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^)+(0.1225P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1726
_reflns_number_gt                10085
_reflns_number_total             12627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062338lsi20061207_034439.cif
_cod_data_source_block           DQ19
_cod_original_cell_volume        7168(2)
_cod_database_code               4307844