Inclusion of alkyl nitriles by tetra-armed cyclens with styrylmethyl groups.
Ju, Huiyeong; Tenma, Honoka; Iwase, Miki; Lee, Eunji; Ikeda, Mari; Kuwahara, Shunsuke; Habata, Yoichi; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3112–3119; doi:10.1039/d0dt00335b

data_7703505
_publ_section_title
;
 Inclusion of alkyl nitriles by tetra-armed cyclens with styrylmethyl
 groups.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3112
_journal_page_last               3119
_journal_paper_doi               10.1039/d0dt00335b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C52 H72 N8'
_chemical_formula_sum            'C52 H72 N8'
_chemical_formula_weight         809.17
_space_group_crystal_system      tetragonal
_space_group_IT_number           81
_space_group_name_Hall           'P -4'
_space_group_name_H-M_alt        'P -4'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-12-24 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.703(2)
_cell_length_b                   17.703(2)
_cell_length_c                   14.619(3)
_cell_measurement_reflns_used    478
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      18.56
_cell_measurement_theta_min      2.30
_cell_volume                     4581.5(12)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1881
_diffrn_reflns_av_unetI/netI     0.2408
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26843
_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         25.999
_diffrn_reflns_theta_min         1.150
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6043
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
; 
 Flack x determined using 954 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.5(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.2344
_refine_ls_R_factor_gt           0.0990
_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^)+(0.0968P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2147
_refine_ls_wR_factor_ref         0.2843
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3639
_reflns_number_total             9016
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00335b2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7703501--7703508.cif.'
_cod_original_cell_volume        4581.5(14)
_cod_database_code               7703505
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              56487