Solvent-shielding allows the self-assembly of supramolecular 1D barium vanadate chains
Kastner, Katharina; Streb, Carsten; CrystEngComm 15 (2013) 4948–; doi:10.1039/c3ce40536b

data_7210224
_publ_section_title
;
 Solvent-shielding allows the self-assembly of supramolecular 1D barium
 vanadate chains
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4948
_journal_paper_doi               10.1039/c3ce40536b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C55 H92 Ba2 N11 O57 V15'
_chemical_formula_weight         2858.1
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_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                98.09(3)
_cell_angle_beta                 91.58(3)
_cell_angle_gamma                106.32(3)
_cell_formula_units_Z            2
_cell_length_a                   12.240(2)
_cell_length_b                   13.285(3)
_cell_length_c                   33.139(7)
_cell_measurement_reflns_used    241
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.8
_cell_measurement_theta_min      4.7
_cell_volume                     5107(2)
_computing_cell_refinement       SUPERGUI
_computing_data_collection       SUPERGUI
_computing_data_reduction        SUPERGUI
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Kappa Nonius CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1241
_diffrn_reflns_av_sigmaI/netI    0.0907
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            116359
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         5.82
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.156
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2823
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;

;
_refine_diff_density_max         1.940
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1343
_refine_ls_number_reflns         20942
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0657P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                14582
_reflns_number_total             20942
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce40536b.txt
_cod_data_source_block           p-1
_cod_original_cell_volume        5107.2(18)
_cod_database_code               7210224