Homologous size-extension of hybrid vanadate capsules - solid state structures, solution stability and surface deposition
Mariyatra B. Mahimaidoss; Sergey A. Krasnikov; Lukas Reck; Camelia I. Onet; John M. Breen; Nianyong Zhu; Bartosz Marzec; Igor V. Shvets; Wolfgang Schmitt; Chem.Commun. 50 (2014) 2265–; doi:10.1039/c3cc48541b

data_7112004
_publ_section_title
;
 Homologous size-extension of hybrid vanadate capsules - solid state
 structures, solution stability and surface deposition
;
_journal_name_full               Chem.Commun.
_journal_page_first              2265
_journal_paper_doi               10.1039/c3cc48541b
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C56 H122 N6 Na6 O84 P8 V10'
_chemical_formula_sum            'C56 H122 N6 Na6 O84 P8 V10'
_chemical_formula_weight         3118.69
_chemical_name_systematic
;

 ?

;
_space_group_crystal_system      tetragonal
_space_group_IT_number           128
_space_group_name_Hall           '-P 4 2n'
_space_group_name_H-M_alt        'P 4/m n c'
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4314(6)
_cell_length_b                   12.4314(6)
_cell_length_c                   43.467(4)
_cell_measurement_reflns_used    7647
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.4023
_cell_measurement_theta_min      2.1586
_cell_volume                     6717.4(8)
_computing_cell_refinement       SAINT
_computing_data_collection       'SMART APEX software'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX I CCD'
_diffrn_measurement_method       'omega or psi scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            86381
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.297
_diffrn_reflns_theta_min         0.937
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.875436
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.872
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4259
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;

 w=1/[\s^2^(Fo^2^)+(0.1807P)^2^+21.3835P]

 where P=(Fo^2^+2Fc^2^)/3

;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2647
_refine_ls_wR_factor_ref         0.2810
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3406
_reflns_number_total             4259
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc48541b.txt
_cod_data_source_block           V10O18L'4
_cod_original_cell_volume        6717.4(9)
_cod_database_code               7112004
_shelxl_version_number           2013-2