π-extended [12]cycloparaphenylenes: from a hexaphenylbenzene cyclohexamer to its unexpected C2-symmetric congener
Golling, Florian E.; Osella, Silvio; Quernheim, Martin; Wagner, Manfred; Beljonne, David; Müllen, Klaus; Chem. Sci. 6 (2015) 7072–; doi:10.1039/C5SC02547H

data_1530394
_publ_section_title
;
 \p-extended [12]cycloparaphenylenes: from a hexaphenylbenzene
 cyclohexamer to its unexpected C2-symmetric congener
;
_journal_issue                   12
_journal_name_full               'Chem. Sci.'
_journal_page_first              7072
_journal_paper_doi               10.1039/C5SC02547H
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C273 H261 Cl14 N O4'
_chemical_formula_weight         4116.11
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2014-11-08 deposited with the CCDC.
2015-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.7924(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   43.708(4)
_cell_length_c                   33.799(3)
_cell_measurement_reflns_used    9790
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.2
_cell_measurement_theta_min      2.4
_cell_volume                     23894(4)
_computing_cell_refinement       'APEX II Suite'
_computing_data_collection       'APEX II Suite'
_computing_data_reduction        'APEX II Suite'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXD-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SMART APEX II'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.1572
_diffrn_reflns_laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_k_min       -56
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_diffrn_reflns_limit_l_min       -44
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.804
_diffrn_reflns_theta_min         2.345
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_description       block
_exptl_crystal_F_000             8704
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.380
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_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.00096(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3422
_refine_ls_wR_factor_ref         0.3803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21529
_reflns_number_total             56067
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc02547h2.cif
_cod_data_source_block           feg430
_cod_depositor_comments
'Adding full bibliography for 1530394--1530395.cif.'
_cod_database_code               1530394
_shelx_estimated_absorpt_t_min   0.881
_shelx_estimated_absorpt_t_max   0.974