A fused meso-aminoporphyrin: a switchable near-IR chromophore
MiLosz Pawlicki; Karolina Hurej; Katarzyna Kwiecinska; Ludmila Szterenberg; Lechoslaw Latos-Grazynski; Chem.Commun. 51 (2015) 11362–; doi:10.1039/C5cc01231G

data_7117411
_publ_section_title
;
 A fused meso-aminoporphyrin: a switchable near-IR chromophore
;
_journal_name_full               Chem.Commun.
_journal_page_first              11362
_journal_paper_doi               10.1039/C5cc01231G
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C52 H45 N5 O3 Zn'
_chemical_formula_weight         853.30
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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
;
2015-02-09 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.3830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.4775(4)
_cell_length_b                   12.9680(2)
_cell_length_c                   26.5412(4)
_cell_measurement_temperature    100(2)
_cell_volume                     8400.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.950
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            23068
_diffrn_reflns_theta_full        75.00
_diffrn_reflns_theta_max         78.00
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3568
_refine_diff_density_max         0.697
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         8544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0625
_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^)+(0.1231P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1861
_reflns_number_gt                6251
_reflns_number_total             8544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01231g2.cif
_cod_data_source_block           mjp13_1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7117411