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_7127938
_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_moiety         'C40 H30 Cl2 N4'
_chemical_formula_sum            'C40 H30 Cl2 N4'
_chemical_formula_weight         637.58
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 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                90.00
_cell_angle_beta                 90.390(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.3920(8)
_cell_length_b                   12.0721(5)
_cell_length_c                   14.3164(5)
_cell_measurement_reflns_used    7539
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.58
_cell_measurement_theta_min      2.47
_cell_volume                     3178.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29927
_diffrn_reflns_theta_full        22.64
_diffrn_reflns_theta_max         22.64
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,Sheldrick,2008
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         4218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+1.8090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                3212
_reflns_number_total             4218
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cc00216c2.cif
_cod_data_source_block           dncp
_cod_depositor_comments
'Adding full bibliography for 7127938--7127939.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7127938