Multivalent Allyl-Substituted Macrocycles as Non-Aggregating Building Blocks.
Husain, Ali; Ganesan, Asaithampi; Ghazal, Basma; Makhseed, Saad; The Journal of organic chemistry  (2020) –; doi:10.1021/acs.joc.0c00859

data_4038492
_publ_section_title
;
 Multivalent Allyl-Substituted Macrocycles as Non-Aggregating Building
 Blocks.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c00859
_journal_year                    2020
_chemical_formula_sum            'C152 H128 N8 O24 Zn'
_chemical_formula_weight         2515.99
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                98.862(7)
_cell_angle_beta                 106.525(7)
_cell_angle_gamma                94.899(7)
_cell_formula_units_Z            1
_cell_length_a                   12.8844(13)
_cell_length_b                   13.9073(13)
_cell_length_c                   20.6328(19)
_cell_measurement_reflns_used    10842
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      3.00
_cell_volume                     3469.4(6)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27487
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.993
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_description       Block
_exptl_crystal_F_000             1318
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.170
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.446
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         12186
_refine_ls_number_restraints     241
_refine_ls_restrained_S_all      1.544
_refine_ls_R_factor_all          0.1869
_refine_ls_R_factor_gt           0.1380
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3840
_refine_ls_wR_factor_ref         0.4200
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6351
_reflns_number_total             12186
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo0c00859_si_003.cif
_cod_data_source_block           shelxl_sq
_cod_database_code               4038492
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.950
_shelx_estimated_absorpt_t_max   0.978
_shelx_res_checksum              22265
_shelx_hkl_checksum              23129
_shelx_fab_checksum              95112