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_7112005
_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         'C64 H118 N6 Na6 O82 P8 V10'
_chemical_formula_sum            'C64 H118 N6 Na6 O82 P8 V10'
_chemical_formula_weight         3178.74
_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                   12.144(3)
_cell_length_b                   12.144(3)
_cell_length_c                   49.317(18)
_cell_measurement_reflns_used    476
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.6595
_cell_measurement_theta_min      2.4779
_cell_volume                     7273(4)
_computing_cell_refinement       SAINT
_computing_data_collection       'Bruker APRX I 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 0.718
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX I CCD'
_diffrn_measurement_method       'omega or phi scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2219
_diffrn_reflns_av_unetI/netI     0.2131
_diffrn_reflns_Laue_measured_fraction_full 0.718
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            9094
_diffrn_reflns_point_group_measured_fraction_full 0.718
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         22.456
_diffrn_reflns_theta_min         0.826
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.467147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.597
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.433
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2415
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.2415
_refine_ls_R_factor_gt           0.1287
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3085
_refine_ls_wR_factor_ref         0.3677
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1019
_reflns_number_total             2415
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc48541b.txt
_cod_data_source_block           V10O18L"4
_cod_database_code               7112005
_shelxl_version_number           2013-4