Synthesis of a Neo-Confused Octaphyrin and the Formation of Its Mononuclear Complexes.
Zhang, Kai; Zhang, Junda; Li, Xin; Guo, Rui; Ågren, Hans; Ou, Zhongping; Ishida, Masatoshi; Furuta, Hiroyuki; Xie, Yongshu; Organic letters 17 (2015) 4806–4809; doi:10.1021/acs.orglett.5b02363

data_1531036
_publ_section_title
;
 Synthesis of a Neo-Confused Octaphyrin and the Formation of Its
 Mononuclear Complexes.
;
_journal_issue                   19
_journal_name_full               'Organic letters'
_journal_page_first              4806
_journal_page_last               4809
_journal_paper_doi               10.1021/acs.orglett.5b02363
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C89 H31 F35 N12 Zn'
_chemical_formula_weight         1998.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.633(4)
_cell_angle_beta                 101.728(4)
_cell_angle_gamma                93.013(4)
_cell_formula_units_Z            2
_cell_length_a                   16.045(3)
_cell_length_b                   18.292(4)
_cell_length_c                   18.495(4)
_cell_measurement_reflns_used    7940
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      2.23
_cell_volume                     4730.7(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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.1424
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26112
_diffrn_reflns_theta_full        24.75
_diffrn_reflns_theta_max         24.75
_diffrn_reflns_theta_min         1.25
_diffrn_standards_decay_%        6.36
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_T_max  0.9668
_exptl_absorpt_correction_T_min  0.8513
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1988
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_platon_squeeze_details          ' '
_refine_diff_density_max         1.180
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1208
_refine_ls_number_reflns         15474
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1569
_refine_ls_R_factor_gt           0.1107
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1952P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2933
_refine_ls_wR_factor_ref         0.3206
_reflns_number_gt                8183
_reflns_number_total             15474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol5b02363_si_002.cif
_cod_data_source_block           c:\mo30329b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1531035--1531036.cif.
;
_cod_original_cell_volume        4730.7(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1531036