Selective Convergence to Atropisomers of a Porphyrin Derivative Having Bulky Substituents at the Periphery.
Ishizuka, Tomoya; Tanaka, Shogo; Uchida, Sayaka; Wei, Lianyu; Kojima, Takahiko; The Journal of organic chemistry  (2020) –; doi:10.1021/acs.joc.0c01876

data_4038858
_publ_section_title
;
 Selective Convergence to Atropisomers of a Porphyrin Derivative Having
 Bulky Substituents at the Periphery.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c01876
_journal_year                    2020
_chemical_formula_sum            'C86 H81 Cl3 N4 O5 Zn'
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_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.24
_cell_volume                     4068.1(7)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      120(2)
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_diffrn_measured_fraction_theta_max 0.865
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_diffrn_reflns_Laue_measured_fraction_full 0.980
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_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_k_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 0.980
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.573
_diffrn_reflns_theta_min         1.208
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.451
_exptl_crystal_colour            red
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_exptl_crystal_description       prismatic
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_exptl_crystal_size_mid          0.090
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_refine_diff_density_max         1.178
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_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         17964
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0812
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_refine_ls_shift/su_max          0.002
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1004P)^2^+4.0991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                13746
_reflns_number_total             17964
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo0c01876_si_002.cif
_cod_data_source_block           Tanaka18
_cod_database_code               4038858
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.911
_shelx_estimated_absorpt_t_max   0.982
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