Transfer of Sequence Information and Replication of Diimine Duplexes.
Strom, Kyle R.; Szostak, Jack W.; Prywes, Noam; The Journal of organic chemistry 84 (2019) 3754–3761; doi:10.1021/acs.joc.9b00095

data_4034212
_publ_section_title
;
 Transfer of Sequence Information and Replication of Diimine Duplexes.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3754
_journal_page_last               3761
_journal_paper_doi               10.1021/acs.joc.9b00095
_journal_volume                  84
_journal_year                    2019
_chemical_formula_sum            'C38 H32 N O4'
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement       'SAINT 8.34C (Bruker-AXS, 2014)'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
;
Bruker D8 goniometer with CCD area detector  
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.978
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_diffrn_reflns_point_group_measured_fraction_full 0.979
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_diffrn_reflns_theta_max         66.760
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_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.8630
_exptl_absorpt_correction_T_min  0.8181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
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_exptl_crystal_description       needle
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_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     619
_refine_ls_number_reflns         5104
_refine_ls_number_restraints     522
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0855
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0713P)^2^+2.1750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3670
_reflns_number_total             5104
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b00095_si_002.cif
_cod_data_source_block           KSNP-Peg-macrocycle
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4034212
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.858
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              22863
_shelx_hkl_checksum              9613