An unprecedented 2-D rhombic molecular grid with a triangular cavity and a V4O6 cluster as the corner unit
Xiong, Ren-Gen; Xie, Yong-Rong; You, Xiao-Zeng; Che, Chi-Ming; Journal of the Chemical Society, Dalton Transactions  (2001) 777–; doi:10.1039/b010231h

data_7010539
_publ_section_title
;
 An unprecedented 2-D rhombic molecular grid with a triangular cavity
 and a V4O6 cluster as the corner unit
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              777
_journal_paper_doi               10.1039/b010231h
_journal_year                    2001
_chemical_formula_sum            'C24 H24 N4 O18 V4'
_chemical_formula_weight         860.23
_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                97.566(11)
_cell_angle_beta                 97.065(10)
_cell_angle_gamma                99.265(12)
_cell_formula_units_Z            2
_cell_length_a                   7.236(4)
_cell_length_b                   12.550(7)
_cell_length_c                   16.764(10)
_cell_measurement_temperature    298(2)
_cell_volume                     1473.2(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6150
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    1.324
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.771
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         5182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.771
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.323
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1963
_reflns_number_gt                3749
_reflns_number_total             5182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b010231h.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010539