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_7210225
_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            'C24 H54 Ba2 N8 O36 V10'
_chemical_formula_weight         1814.83
_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                104.74(3)
_cell_angle_beta                 103.04(3)
_cell_angle_gamma                107.93(3)
_cell_formula_units_Z            1
_cell_length_a                   11.340(2)
_cell_length_b                   11.638(2)
_cell_length_c                   12.492(3)
_cell_measurement_reflns_used    368
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.1
_cell_measurement_theta_min      6.7
_cell_volume                     1431.8(7)
_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  'Nonius-Kappa 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  0.1061
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34583
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         5.82
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.999
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.118
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0578P)^2^+5.4115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                4323
_reflns_number_total             5789
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce40536b.txt
_cod_data_source_block           p-1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1431.8(5)
_cod_database_code               7210225