Rational and controllable syntheses of variants of modified N-confused N-fused porphodimethenes and a porphotrimethene with adaptive properties.
Jana, Manik; Sahoo, Sumit; Kottekad, Sanjay; Usharani, Dandamudi; Rath, Harapriya; Dalton transactions (Cambridge, England : 2003) 53 (2024) 7397–7405; doi:10.1039/d4dt00770k

data_7715695
_publ_section_title
;
 Rational and controllable syntheses of variants of modified N-confused
 N-fused porphodimethenes and a porphotrimethene with adaptive properties.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7397
_journal_page_last               7405
_journal_paper_doi               10.1039/d4dt00770k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C49 H33 F4 N3 S2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C49.5 H34 Cl F4 N3 S2'
_chemical_formula_weight         846.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-30 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                94.031(19)
_cell_angle_beta                 100.44(4)
_cell_angle_gamma                90.63(4)
_cell_formula_units_Z            4
_cell_length_a                   15.72(3)
_cell_length_b                   16.498(18)
_cell_length_c                   18.03(2)
_cell_measurement_reflns_used    4138
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      2.30
_cell_volume                     4586(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Photon II '
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1623
_diffrn_reflns_av_unetI/netI     0.2449
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53660
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.454
_diffrn_reflns_theta_min         2.205
_diffrn_source                   'micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1283 before and 0.0722 after correction.
The Ratio of minimum to maximum transmission is 0.6975.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       block
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1078
_refine_ls_number_reflns         18771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.2536
_refine_ls_R_factor_gt           0.0900
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1165P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2082
_refine_ls_wR_factor_ref         0.2839
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5816
_reflns_number_total             18771
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00770k2.cif
_cod_data_source_block           mo_hr020920_0m_sq
_cod_depositor_comments
;
          Adding full bibliography for 7715695.cif.

2024-11-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C99 H68 Cl2 F8 N6 S4'
_cod_original_formula_weight         1692.73
_cod_original_formula_moiety         'C99 H68 Cl2 F8 N6 S4'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        4585(11)
_cod_database_code               7715695
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.978
_shelx_res_checksum              80218
_shelx_fab_checksum              61134