Structurally well-defined conjugated <i>meso</i>-aminoporphyrin oligomers analogous to polyanilines.
Yamashita, Ken-Ichi; Takeuchi, Shouichi; Sugiura, Ken-Ichi; Chemical science 14 (2023) 2735–2744; doi:10.1039/d2sc06387e

data_1568417
_publ_section_title
;
 Structurally well-defined conjugated <i>meso</i>-aminoporphyrin oligomers
 analogous to polyanilines.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              2735
_journal_page_last               2744
_journal_paper_doi               10.1039/d2sc06387e
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C105 H121 N9 Ni2 O10'
_chemical_formula_weight         1786.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-29 deposited with the CCDC.	2023-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    93(2)
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_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_molecular_graphics    'shelXle Rev. 924'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.1421
_diffrn_reflns_av_unetI/netI     0.1300
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       25
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_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51756
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         3.002
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3800
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1258
_refine_ls_number_reflns         17188
_refine_ls_number_restraints     173
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1819
_refine_ls_R_factor_gt           0.1137
_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^)+(0.1826P)^2^+1.0452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2902
_refine_ls_wR_factor_ref         0.3520
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8961
_reflns_number_total             17188
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc06387e2.cif
_cod_data_source_block           Ni-2(0)
_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 1568417.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1568417
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.951
_shelx_estimated_absorpt_t_max   0.964
_shelx_res_checksum              43433
_shelx_hkl_checksum              66697