The anion-binding polyanion: a molecular cobalt vanadium oxide with anion-sensitive visual response
Andrey Seliverstov; Johannes Forster; Magdalena Heiland; Johannes Unfried; Carsten Streb; Chem.Commun. 50 (2014) 7840–; doi:10.1039/C4CC03827D

data_7115281
_publ_section_title
;
 The anion-binding polyanion: a molecular cobalt vanadium oxide with
 anion-sensitive visual response
;
_journal_name_full               Chem.Commun.
_journal_page_first              7840
_journal_paper_doi               10.1039/C4CC03827D
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C50 H111 Co N3 O14 V4'
_chemical_formula_weight         1241.11
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 93.647(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.8530(7)
_cell_length_b                   21.6446(12)
_cell_length_c                   12.5652(11)
_cell_measurement_reflns_used    427
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.74
_cell_measurement_theta_min      5.61
_cell_volume                     3217.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            89091
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1326
_exptl_crystal_recrystallization_method 'dimethyl formamide / diethyl ether'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 6591 Friedel pairs'
_refine_ls_abs_structure_Flack   0.012(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         14733
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0541P)^2^+2.8050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                13182
_reflns_number_total             14733
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4cc03827d2.cif
_cod_data_source_block           p21
_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        'C50 H111 Co1 N3 O14 V4'
_cod_database_code               7115281