Non-cyclic formylated dipyrromethanes as phosphate anion receptors
Deliomeroglu, Murat K.; Lynch, Vincent M.; Sessler, Jonathan L.; Chem. Sci. 7 (2016) 3843–; doi:10.1039/C6SC00015K

data_1542554
_publ_section_title
;
 Non-cyclic formylated dipyrromethanes as phosphate anion receptors
;
_journal_issue                   6
_journal_name_full               'Chem. Sci.'
_journal_page_first              3843
_journal_paper_doi               10.1039/C6SC00015K
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety
'2 C42 H36 N6 O6, 2 C16 H36 N, 2 H2 P O4, 3 C H Cl3'
_chemical_formula_sum            'C119 H151 Cl9 N14 O20 P2'
_chemical_formula_weight         2478.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_audit_update_record
;
2015-12-28 deposited with the CCDC.
2016-02-23 downloaded from the CCDC.
;
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'CrysAlisPro V 1.171.37.31, Agilent Technologies'
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'CrysAlisPro V 1.171.37.31, Agilent Technologies'
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'CrysAlisPro V 1.171.37.31, Agilent Technologies'
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_computing_structure_refinement  'Shelxl-2013, Sheldrick, G. M.'
_computing_structure_solution
;

SUPERFLIP.  Palatinus, L. and Chapuis, G., J. Appl. Cryst. 40, 786-790.
;
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.940
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;
CrysAlisPro 1.171.38.27t (Agilent, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
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_exptl_crystal_description       plates
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'Re-crystallisation from solvent: Chloroform/n-pentane'
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_refine_diff_density_min         -1.260
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3052
_refine_ls_wR_factor_ref         0.3446
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14638
_reflns_number_total             26292
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1542550--1542554.cif.'
_cod_database_code               1542554
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.561
_shelx_estimated_absorpt_t_max   0.830
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              83204
_shelx_hkl_checksum              4742
_shelx_fab_checksum              11996