A conjugated porphyrin as a red-light sensitizer for near-infrared emission of ytterbium(iii) ion
Balasooriya, Dinesh; Liu, Beibei; He, Hongshan; Sykes, Andew; May, P. Stanley; New Journal of Chemistry 44 (2020) 18756–18762; doi:10.1039/D0NJ04910G

data_7060071
_publ_section_title
;
 A conjugated porphyrin as a red-light sensitizer for near-infrared
 emission of ytterbium(iii) ion
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18756
_journal_page_last               18762
_journal_paper_doi               10.1039/D0NJ04910G
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety
'C52 H43 N6 O2 Yb, 0.65(C H2 Cl2), C0.82 H3.46 O0.82, C H3 O'
_chemical_formula_sum            'C54.47 H50.76 Cl1.3 N6 O3.82 Yb'
_chemical_formula_weight         1069.66
_chemical_name_common            YbDMP(acetate)(1,10-phen).0.65CH2Cl2.1.82CH3OH
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-10 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.6710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3239(9)
_cell_length_b                   16.5128(14)
_cell_length_c                   25.834(2)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.47
_cell_measurement_theta_min      2.18
_cell_volume                     4820.8(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            47802
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.488
_diffrn_reflns_theta_min         1.580
_exptl_absorpt_coefficient_mu    2.064
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       plate
_exptl_crystal_F_000             2169
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.136
_refine_diff_density_min         -1.788
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         8942
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+28.9683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1302
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7583
_reflns_number_total             8942
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj04910g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7060071.cif.'
_cod_original_cell_volume        4820.7(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C54.47 H50.76 Cl1.30 N6 O3.82 Yb'
_cod_database_code               7060071
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.493
_shelx_estimated_absorpt_t_max   0.904
_exptl_absorpt_special_details   SADABS
_shelx_res_checksum              1445