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_1557389
_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            'C38 H26 N2 O6 Zn'
_chemical_formula_weight         671.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 124.421(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.180(4)
_cell_length_b                   14.880(2)
_cell_length_c                   18.158(3)
_cell_measurement_reflns_used    589
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      3.53
_cell_volume                     6280.8(17)
_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 0.996
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24805
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.008
_diffrn_reflns_theta_min         4.893
_exptl_absorpt_coefficient_mu    1.515
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+23.1354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1387
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4436
_reflns_number_total             6231
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lq5029.cif
_cod_data_source_block           3
_cod_depositor_comments
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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.
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_cod_original_cell_volume        6280.7(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1557389
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.778
_shelx_estimated_absorpt_t_max   0.869
_shelx_res_checksum              94441
_shelx_hkl_checksum              56182