Disappeared supramolecular isomer reappears with perylene guest
Park, In-Hyeok; Dey, Atanu; Sasaki, Kenta; Ohba, Masaaki; Lee, Shim Sung; Vittal, Jagadese J.; IUCrJ 7 (2020) 324–330; doi:10.1107/S2052252520001451

data_1557388
_publ_section_title
;
 Disappeared supramolecular isomer reappears with perylene guest
;
_journal_issue                   2
_journal_name_full               IUCrJ
_journal_page_first              324
_journal_page_last               330
_journal_paper_doi               10.1107/S2052252520001451
_journal_volume                  7
_journal_year                    2020
_chemical_formula_sum            'C56 H40 N4 O12 Zn2'
_chemical_formula_weight         1091.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.583(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.1826(9)
_cell_length_b                   18.7307(7)
_cell_length_c                   17.1854(6)
_cell_measurement_reflns_used    9672
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.79
_cell_measurement_theta_min      4.08
_cell_volume                     6494.2(4)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker d8 venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49531
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        66.849
_diffrn_reflns_theta_max         66.849
_diffrn_reflns_theta_min         2.359
_exptl_absorpt_coefficient_mu    1.354
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.090
_platon_squeeze_details
;Total Potential Solvent Accessible Void Vol, 2135.6 Ang^3 and 
electron Count / Cell, 762. Our earlier attempts to locate and 
refine the solvent atoms were not yielded satisfactory results.
Hence we resorted to SQUEEZE program and squeezed out the electron
densities from the solvent region. In the main structure, two
bpeb ligands were disordered. In one bpeb ligand C6-C15 atoms were
disordered. In the second bpeb, N3-C35 atoms were disordered. Common
occupancy factors were refined for each disorder to 0.683(13) and
0.601(12) respectively. Only isotropric thermal parameters could be
refined for the non-hydrogen atoms in the disordered components.
;
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         11297
_refine_ls_number_restraints     587
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0768
_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^)+(0.1336P)^2^+4.0887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2231
_refine_ls_wR_factor_ref         0.2401
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7776
_reflns_number_total             11297
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lq5029.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'Not Measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1557387--1557389.cif.
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               1557388
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.728
_shelx_estimated_absorpt_t_max   0.888
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              1910
_shelx_hkl_checksum              66532