Synthesis of thiophene-fused porphyrin dimers as effective π-extended helical chromophores.
Nishimura, Issei; Higashino, Tomohiro; Imahori, Hiroshi; Chemical communications (Cambridge, England) 57 (2021) 9606–9609; doi:10.1039/d1cc04215g

data_7128923
_publ_section_title
;
 Synthesis of thiophene-fused porphyrin dimers as effective \p-extended
 helical chromophores.
;
_journal_issue                   75
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9606
_journal_page_last               9609
_journal_paper_doi               10.1039/d1cc04215g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C128 H140 N8 Ni2 S, 3.5(C H Cl3)'
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_audit_creation_method           SHELXL-2014
_audit_update_record
;
2021-06-30 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;
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_cell_length_b                   20.190(5)
_cell_length_c                   21.414(3)
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_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     7202(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.025
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2478
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.803
_refine_diff_density_min         -0.653
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_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.28(4)
_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0900P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2820
_refine_ls_wR_factor_ref         0.3652
_reflns_Friedel_coverage         0.441
_reflns_Friedel_fraction_full    0.420
_reflns_Friedel_fraction_max     0.431
_reflns_number_gt                11141
_reflns_number_total             35758
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc04215g2.cif
_cod_data_source_block           0703ni_sqd
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7128923.cif.

2024-11-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C263 H287 Cl21 N16 Ni4 S2'
_cod_original_formula_weight         4715.48
_cod_original_formula_moiety         '2(C128 H140 N8 Ni2 S), 7(C H Cl3)'
_cod_original_formula_units_Z            1
_cod_database_code               7128923
_shelx_estimated_absorpt_t_min   0.950
_shelx_estimated_absorpt_t_max   0.985
_shelxl_version_number           2014-3
_shelx_res_checksum              32779
_shelx_hkl_checksum              69608