Remote template effect in the synthesis of bipyridine-strapped porphyrins.
Berthe, Mathilde; Kagawa, Yoshiyuki; Riquet, Axel; Hayashi, Takashi; Weiss, Jean; Wytko, Jennifer A.; Chemical communications (Cambridge, England) 59 (2023) 6718–6721; doi:10.1039/d3cc01697h

data_7131613
_publ_section_title
;
 Remote template effect in the synthesis of bipyridine-strapped
 porphyrins.
;
_journal_issue                   44
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6718
_journal_page_last               6721
_journal_paper_doi               10.1039/d3cc01697h
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C88 H54 N8, C H2 Cl2, 2(C H4 O)'
_chemical_formula_sum            'C91 H64 Cl2 N8 O2'
_chemical_formula_weight         1372.40
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-02-07 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                80.431(3)
_cell_angle_beta                 89.270(2)
_cell_angle_gamma                79.490(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2810(5)
_cell_length_b                   13.2984(5)
_cell_length_c                   20.8307(8)
_cell_measurement_reflns_used    9365
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      66.20
_cell_measurement_theta_min      3.39
_cell_volume                     3566.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       '\f and \w shuterless scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1296
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            90821
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        66.645
_diffrn_reflns_theta_max         66.645
_diffrn_reflns_theta_min         2.151
_diffrn_source                   'Cu-ImuS DIAMOND microfocus tube'
_exptl_absorpt_coefficient_mu    1.273
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       plate
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_platon_squeeze_details
'The residual electron density was assigned to one molecule of the dichloromethane solvent [72/2= 36 e per asymmetric unit; one molecule of CH2Cl2 would give 42 e].'
_refine_diff_density_max         0.832
_refine_diff_density_min         -1.330
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.368
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     940
_refine_ls_number_reflns         12465
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.375
_refine_ls_R_factor_all          0.1651
_refine_ls_R_factor_gt           0.1310
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3423
_refine_ls_wR_factor_ref         0.3752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7903
_reflns_number_total             12465
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc01697h2.cif
_cod_data_source_block           jwmb220721
_cod_depositor_comments
'Adding full bibliography for 7131610--7131613.cif.'
_cod_database_code               7131613
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.657
_shelx_estimated_absorpt_t_max   0.928
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              96414
_shelx_hkl_checksum              23625
_shelx_fab_checksum              6385