Stackable Molecular Chairs
Badjic, Jovica D.; Xie, Han; Zhiquan, Lei; Pavlovic, Radoslav Z.; Gallucci, Judith C.; Chemical Communications  (2019) –; doi:10.1039/C9CC01664C

data_7123300
_publ_section_title
;
 Stackable Molecular Chairs
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC01664C
_journal_year                    2019
_chemical_formula_moiety         'C45 H27 N3 O12, 6.2(C2 H3 N)'
_chemical_formula_sum            'C57.4 H45.6 N9.2 O12'
_chemical_formula_weight         1056.25
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2019-02-19T14:59:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-03-19 deposited with the CCDC.    2019-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                93.773(3)
_cell_angle_beta                 91.789(3)
_cell_angle_gamma                96.639(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3179(6)
_cell_length_b                   17.1721(13)
_cell_length_c                   19.0317(14)
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.932
_cell_measurement_theta_min      2.820
_cell_measurement_wavelength     0.71073
_cell_volume                     2692.3(3)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'Apex3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT_2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON II CPAD'
_diffrn_radiation_monochromator  'TRIUMPH curved--crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_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            86712
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.729
_diffrn_source                   'fine--focus tube'
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS )'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1100.8
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_platon_squeeze_details
;The Squeeze program removed 23 electrons per unit cell,
which may be assumed to correspond to one acetonitrile 
molecule disordered across an inversion center. 

Reference for Squeeze: Spek, A.L.(2015). Acta Cryst., C71,
9-18.
;
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     710
_refine_ls_number_reflns         9258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.1153
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0830P)^2^+19.1561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3032
_refine_ls_wR_factor_ref         0.3048
_reflns_number_gt                8719
_reflns_number_total             9258
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc01664c2.cif
_cod_data_source_block           Badjic2281
_cod_database_code               7123300
_platon_squeeze_void_probe_radius 1.20