Porphyrin Arch-Tapes: Synthesis, Contorted Structures, and Full Conjugation.
Fukui, Norihito; Kim, Taeyeon; Kim, Dongho; Osuka, Atsuhiro; Journal of the American Chemical Society 139 (2017) 9075–9088; doi:10.1021/jacs.7b05332

data_4126236
_publ_section_title
;
 Porphyrin Arch-Tapes: Synthesis, Contorted Structures, and Full
 Conjugation.
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9075
_journal_page_last               9088
_journal_paper_doi               10.1021/jacs.7b05332
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety
'C125 H142 N8 Ni2 O, 2.5(C2 Cl2), 2(C2 H4 Cl2)'
_chemical_formula_sum            'C134 H150 Cl9 N8 Ni2 O'
_chemical_formula_weight         2325.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                89.650(17)
_cell_angle_beta                 69.675(16)
_cell_angle_gamma                89.297(18)
_cell_formula_units_Z            2
_cell_length_a                   15.6525(17)
_cell_length_b                   20.125(3)
_cell_length_c                   21.372(2)
_cell_measurement_reflns_used    3984
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      31.3
_cell_volume                     6312.7(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            78321
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        64.999
_diffrn_reflns_theta_max         64.999
_diffrn_reflns_theta_min         6.543
_exptl_absorpt_coefficient_mu    2.519
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2454
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.100
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1598
_refine_ls_number_reflns         20671
_refine_ls_number_restraints     624
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0600
_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^)+(0.1057P)^2^+6.0728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1776
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16860
_reflns_number_total             20671
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b05332_si_002.cif
_cod_data_source_block           160526NF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4126236.cif.
;
_cod_original_cell_volume        6312.7(14)
_cod_database_code               4126236
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.519
_shelx_estimated_absorpt_t_max   0.951
_shelx_res_checksum              49672
_shelx_hkl_checksum              97798