Fourfold symmetric MCR's <i>via</i> the tetraisocyanide 1,3-diisocyano-2,2-bis(isocyanomethyl)propane.
Butera, Roberto; Shrinidhi, Annadka; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander; Chemical communications (Cambridge, England) 56 (2020) 10662–10665; doi:10.1039/d0cc04522e

data_7127005
_publ_section_title
;
 Fourfold symmetric MCR's <i>via</i> the tetraisocyanide
 1,3-diisocyano-2,2-bis(isocyanomethyl)propane.
;
_journal_issue                   73
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10662
_journal_page_last               10665
_journal_paper_doi               10.1039/d0cc04522e
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C53 H60 N8 O12, 3(C D4 O)'
_chemical_formula_sum            'C56 H60 D12 N8 O15'
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-03-12T21:03:02-00:00
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_audit_update_record
;
2020-05-06 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;
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_diffrn_measurement_device       'four-circle diffractometer'
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'CrysAlisPro convention (1999,Acta A55,543-557)'
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_diffrn_reflns_av_R_equivalents  0.0425
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.683
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_refine_ls_extinction_coef       0.00312(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         11349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0567P)^2^+1.9476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.127
_reflns_Friedel_coverage         0
_reflns_number_gt                10389
_reflns_number_total             11349
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc04522e2.cif
_cod_data_source_block           rbsw71
_cod_depositor_comments
'Adding full bibliography for 7127005--7127007.cif.'
_cod_database_code               7127005
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_shelx_estimated_absorpt_t_max   0.857
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