Doubly N-confused phlorin and phlorinone analogue.
Wang, Runju; Yin, Ying; Xu, Kui; Wu, Lamei; Huang, Zhengxi; Hsu, Hsien-Yi; Sessler, Jonathan L.; Zhang, Zhan; Chemical communications (Cambridge, England) 57 (2021) 2772–2775; doi:10.1039/d1cc00216c

data_7127939
_publ_section_title
;
 Doubly N-confused phlorin and phlorinone analogue.
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2772
_journal_page_last               2775
_journal_paper_doi               10.1039/d1cc00216c
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C46 H42 Cl2 N4 O2'
_chemical_formula_weight         753.74
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-01-13 deposited with the CCDC.	2021-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                64.7140(10)
_cell_angle_beta                 73.3610(10)
_cell_angle_gamma                77.8950(10)
_cell_formula_units_Z            4
_cell_length_a                   15.3032(3)
_cell_length_b                   16.6779(3)
_cell_length_c                   17.5125(4)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    90.0(1)
_cell_measurement_theta_max      65.55
_cell_measurement_theta_min      3.68
_cell_volume                     3852.41(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90.0(1)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34973
_diffrn_reflns_theta_full        66.15
_diffrn_reflns_theta_max         66.15
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    1.863
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.071
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         13113
_refine_ls_number_restraints     1557
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0733P)^2^+3.5924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1517
_reflns_number_gt                10023
_reflns_number_total             13113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cc00216c2.cif
_cod_data_source_block           dncpo
_cod_depositor_comments
'Adding full bibliography for 7127938--7127939.cif.'
_cod_database_code               7127939