Alkali Metal Directed Assembly of Heterometallic Vv/M (M = Na, K, Cs) Coordination Polymers: Structures, Topological Analysis, and Oxidation Catalytic Properties
Samik Gupta; Marina V. Kirillova; M. Fátima C. Guedes da Silva; Armando J. L. Pombeiro; Alexander M. Kirillov; Inorganic Chemistry 52 (2013) 8601–8611; doi:10.1021/ic400743h

data_4335545
_publ_section_title
;
 Alkali Metal Directed Assembly of Heterometallic Vv/M (M = Na, K, Cs)
 Coordination Polymers: Structures, Topological Analysis, and Oxidation
 Catalytic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8601
_journal_page_last               8611
_journal_paper_doi               10.1021/ic400743h
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C8 H9 Cs N2 O6 V'
_chemical_formula_sum            'C8 H9 Cs N2 O6 V'
_chemical_formula_weight         413.02
_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                64.3800(10)
_cell_angle_beta                 83.907(2)
_cell_angle_gamma                77.9490(10)
_cell_formula_units_Z            2
_cell_length_a                   7.4312(2)
_cell_length_b                   9.2421(3)
_cell_length_c                   10.1449(3)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      38.60
_cell_measurement_theta_min      2.55
_cell_volume                     614.30(3)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11144
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    3.748
_exptl_absorpt_correction_T_max  0.496
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.233
_exptl_crystal_description       prism
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2236
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0162
_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^)+(0.0237P)^2^+0.7823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0418
_refine_ls_wR_factor_ref         0.0424
_reflns_number_gt                2167
_reflns_number_total             2236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400743h_si_002_3.cif
_cod_data_source_block           Compound3
_cod_database_code               4335545