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_1557387
_publ_section_title
;
 Disappeared supramolecular isomer reappears with perylene guest
;
_journal_coeditor_code           LQ5029SUP1
_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            'C28 H20 N2 O6 Zn'
_chemical_formula_weight         545.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 101.6192(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.2399(5)
_cell_length_b                   7.5126(3)
_cell_length_c                   14.7479(5)
_cell_measurement_reflns_used    8423
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.90
_cell_measurement_theta_min      2.22
_cell_volume                     1545.38(10)
_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 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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  0.0367
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18498
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.814
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.070
_platon_squeeze_details
;
 Our attempt to locate the guest molecules in the voids failed and 
 hence we resorted to SQUEEZE program. 
 Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13.
 Spek, A.L. (2009). Acta Cryst. D65, 148-155.      
;
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0960P)^2^+0.1602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1522
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2543
_reflns_number_total             3038
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lq5029.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

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_cell_volume        1545.38(9)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               1557387
_shelx_estimated_absorpt_t_min   0.743
_shelx_estimated_absorpt_t_max   0.944
_platon_squeeze_void_probe_radius 1.20
_hydrogen_bond_table
;
 Hydrogen bonds with  H..A < r(A) + 2.000 Angstroms  and  <DHA > 110 deg.
 Appropriate HTAB instructions appended to .res file for future use.

 D-H          d(D-H) d(H..A)  <DHA    d(D..A)  A
 C5-H5        0.930   2.481   134.83   3.205   O2_a 
 C5-H5        0.930   2.657   177.82   3.586   O3_a [ -x+2, -y+1, -z+2 ]
 O3_a-H3_a    0.820   1.864   145.92   2.584   O2_a 
 O3_a-H3_a    0.820   2.244   146.79   2.964   O3_a [ -x+2, -y+1, -z+2 ]
 O3A_b-H3A_b  0.820   1.792   146.51   2.516   O2A_b 
;
_shelxl_version_number           2014-3
_shelx_res_checksum              3443
_shelx_hkl_checksum              83964