Incarceration of one or two phosphate or arsenate species within nanojars, capped nanojars and nanohelicages: helical chirality from two closely-spaced, head-to-head PO4^3-^ or AsO4^3-^ ions
Gellert Mezei; Chem.Commun. 51 (2015) 10341–; doi:10.1039/C5cc03005F

data_7117307
_publ_section_title
;
 Incarceration of one or two phosphate or arsenate species within
 nanojars, capped nanojars and nanohelicages: helical chirality from two
 closely-spaced, head-to-head PO4^3-^ or AsO4^3-^ ions
;
_journal_name_full               Chem.Commun.
_journal_page_first              10341
_journal_paper_doi               10.1039/C5cc03005F
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C110 H154 As2 Br2 Cu15 N40 O20'
_chemical_formula_weight         3619.48
_chemical_properties_physical    Efflorescent
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   .
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-04-07 deposited with the CCDC.
2015-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.2560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3262(4)
_cell_length_b                   25.3190(5)
_cell_length_c                   31.9199(7)
_cell_measurement_reflns_used    7001
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.63
_cell_measurement_theta_min      2.22
_cell_volume                     13683.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1778
_diffrn_reflns_av_unetI/netI     0.0967
_diffrn_reflns_laue_measured_fraction_full 0.982
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            107747
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.123
_diffrn_reflns_theta_min         1.306
_exptl_absorpt_coefficient_mu    3.418
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4957
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_description       prism
_exptl_crystal_F_000             7300
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: nitrobenzene, bromobenzene, hexanes'
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.698
_refine_diff_density_min         -1.462
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         12193
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1708
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0943P)^2^+308.3027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1893
_refine_ls_wR_factor_ref         0.2477
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                6231
_reflns_number_total             12193
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc03005f2.cif
_cod_data_source_block           5
_cod_original_cell_volume        13683.5(5)
_cod_database_code               7117307
_shelx_estimated_absorpt_t_min   0.357
_shelx_estimated_absorpt_t_max   0.904
_shelxl_version_number           2014/6
_shelx_res_checksum              19019