Nitro-sonium complexation by the tetra-phospho-nate cavitand 5,11,17,23-tetra-methyl-6,10:12,16:18,22:24,4-tetra-kis-(phenyl-phospho-nato-κ<sup>2</sup><i>O</i>,<i>O</i>)resorcin(4)arene.
Pinalli, Roberta; Massera, Chiara; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1801–1805; doi:10.1107/S2056989017015857

data_2311513
_publ_section_title
;
 Nitro-sonium complexation by the tetra-phospho-nate cavitand
 5,11,17,23-tetra-methyl-6,10:12,16:18,22:24,4-tetra-kis-(phenyl-phospho-nato-\k<sup>2</sup><i>O</i>,<i>O</i>)resorcin(4)arene.
;
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1801
_journal_page_last               1805
_journal_paper_doi               10.1107/S2056989017015857
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C56 H44 P4 O12, N O +, B F4 -, C H2 Cl2'
_chemical_formula_moiety         'C56 H44 P4 O12, N O +, B F4 -, (C H2 Cl2)'
_chemical_formula_sum            'C57 H46 B Cl2 F4 N O13 P4'
_chemical_formula_weight         1234.54
_chemical_name_systematic
'Nitrosonium tetrafluoridoborate--5,11,17,23-tetramethyl-6,10:12,16:18,22:24,4-tetrakis(phenylphosphonato-\k^2^<i>O</i>,<i>O</i>)resorcin(4)arene--dichloromethane (1/1/1)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                63.224(2)
_cell_angle_beta                 73.137(2)
_cell_angle_gamma                88.093(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8560(10)
_cell_length_b                   14.909(2)
_cell_length_c                   16.357(2)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      29.362
_cell_measurement_theta_min      1.466
_cell_volume                     2868.2(6)
_computing_cell_refinement
;
APEX2 (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), PARST (Nardelli, 1995) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Bruker SMART BREEZE CCD area-detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36384
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         29.362
_diffrn_reflns_theta_min         1.466
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.408
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         14109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0693P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                9478
_reflns_number_total             14109
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5400sup1.cif
_cod_data_source_block           I
_cod_database_code               2311513
_shelx_hkl_checksum              32055
_shelx_res_checksum              50963
_shelx_fab_checksum              11196