Asymmetric Choreography in Pairs of Orthogonal Rotors.
Rodríguez-Fortea, Antonio; Kaleta, Jiří; Mézière, Cécile; Allain, Magali; Canadell, Enric; Wzietek, Pawel; Michl, Josef; Batail, Patrick; ACS omega 3 (2018) 1293–1297; doi:10.1021/acsomega.7b01580

data_4515914
_publ_section_title
;
 Asymmetric Choreography in Pairs of Orthogonal Rotors.
;
_journal_issue                   1
_journal_name_full               'ACS omega'
_journal_page_first              1293
_journal_page_last               1297
_journal_paper_doi               10.1021/acsomega.7b01580
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         '2(C11 H7 O4), 2(C16 H36 N), H2 O'
_chemical_formula_sum            'C54 H88 N2 O9'
_chemical_formula_weight         909.26
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-10-07T11:20:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.240(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.3412(5)
_cell_length_b                   15.9121(3)
_cell_length_c                   15.4268(4)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    180.0(1)
_cell_measurement_theta_max      72.541
_cell_measurement_theta_min      3.36
_cell_volume                     5475.4(2)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, V1.171.37.35g'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, V1.171.37.35g'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, V1.171.37.35g'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180.0(1)
_diffrn_detector_area_resol_mean 5.199
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21972
_diffrn_reflns_theta_full        72.9
_diffrn_reflns_theta_max         72.9
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.87302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
        (compiled Dec  9 2014,15:38:47)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.2037
_exptl_crystal_size_mid          0.1479
_exptl_crystal_size_min          0.1023
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.451
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5390
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1098P)^2^+5.6355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1954
_refine_ls_wR_factor_ref         0.205
_reflns_number_gt                4624
_reflns_number_total             5390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ao7b01580_si_002.cif
_cod_data_source_block           cp60-4_180kb
_cod_database_code               4515914