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_4038853
_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
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_cell_length_c                   24.978(3)
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_cell_measurement_temperature    120(2)
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_cell_measurement_theta_min      2.48
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_diffrn_ambient_temperature      120(2)
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_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            43580
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.645
_diffrn_reflns_theta_min         1.062
_exptl_absorpt_coefficient_mu    0.070
_exptl_crystal_colour            red
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         17947
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_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1420
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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^)+(0.0699P)^2^+3.4880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo0c01876_si_002.cif
_cod_data_source_block           Tanaka23
_cod_original_cell_volume        7648.2(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4038853
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_shelx_res_checksum              82096
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