Lemniscular [16]Cycloparaphenylene: A Radially Conjugated Figure-Eight Aromatic Molecule.
Senthilkumar, Kabali; Kondratowicz, Mateusz; Lis, Tadeusz; Chmielewski, Piotr J.; Cybińska, Joanna; Zafra, José L; Casado, Juan; Vives, Thomas; Crassous, Jeanne; Favereau, Ludovic; Stępień, Marcin; Journal of the American Chemical Society 141 (2019) 7421–7427; doi:10.1021/jacs.9b01797

data_4128690
_publ_section_title
;
 Lemniscular [16]Cycloparaphenylene: A Radially Conjugated Figure-Eight
 Aromatic Molecule.
;
_journal_issue                   18
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7421
_journal_page_last               7427
_journal_paper_doi               10.1021/jacs.9b01797
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety
'C48 H60 B4 N2 O8, 0.9(C H4 O), 1.45(C H2 Cl2)'
_chemical_formula_sum            'C50.35 H66.5 B4 Cl2.9 N2 O8.9'
_chemical_formula_weight         988.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 92.26(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.357(3)
_cell_length_b                   19.873(6)
_cell_length_c                   24.561(5)
_cell_measurement_reflns_used    17185
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.6
_cell_volume                     5539(2)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Xcalibur R kappa-geometry diffractometer with a Ruby CCD detector
;
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            68088
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.660
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5
Analytical numeric absorption correction using a
multifaceted crystal model based on expressions
derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.410
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         10316
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0922
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1242P)^2^+5.8917P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2528
_refine_ls_wR_factor_ref         0.2740
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7928
_reflns_number_total             10316
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b01797_si_002.cif
_cod_data_source_block           ksk273fa
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'ANALYTICAL' was
changed to 'analytical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C50.35 H66.50 B4 Cl2.90 N2 O8.90'
_cod_database_code               4128690
_shelx_estimated_absorpt_t_min   0.898
_shelx_estimated_absorpt_t_max   0.918
_shelxl_version_number           2013-2
_shelx_res_checksum              14666
_shelx_hkl_checksum              6847