Dually directional glycosylated phthalocyanines as extracellular red-emitting fluorescent probes.
Husain, Ali; Ganesan, Asaithampi; Machacek, Miloslav; Cerveny, Lukas; Kubat, Pavel; Ghazal, Basma; Zimcik, Petr; Makhseed, Saad; Dalton transactions (Cambridge, England : 2003) 49 (2020) 9605–9617; doi:10.1039/d0dt01180k

data_1558145
_publ_section_title
;
 Dually directional glycosylated phthalocyanines as extracellular
 red-emitting fluorescent probes.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9605
_journal_page_last               9617
_journal_paper_doi               10.1039/d0dt01180k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C46 H36 N4 O6'
_chemical_formula_weight         740.79
_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   geom
_audit_block_doi                 10.5517/ccdc.csd.cc23yg1l
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-11-10 deposited with the CCDC.	2020-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                65.879(5)
_cell_angle_beta                 83.922(6)
_cell_angle_gamma                82.056(6)
_cell_formula_units_Z            1
_cell_length_a                   8.4034(9)
_cell_length_b                   10.6002(11)
_cell_length_c                   12.8112(14)
_cell_measurement_reflns_used    3822
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.0
_cell_volume                     1030.0(2)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
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_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8066
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.014
_diffrn_reflns_theta_max         25.013
_diffrn_reflns_theta_min         3.004
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3608
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.228
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.1059
_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          0.3056
_refine_ls_wR_factor_ref         0.3483
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2152
_reflns_number_total             3608
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01180k2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1558144--1558146.cif.
;
_cod_original_cell_volume        1030.01(19)
_cod_database_code               1558145
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              79266