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_1542551
_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         'C42 H36 N6 O6, 2 C H Cl3'
_chemical_formula_sum            'C44 H38 Cl6 N6 O6'
_chemical_formula_weight         959.50
_chemical_name_systematic
;
 ?
;
_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'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2015-12-28 deposited with the CCDC.
2016-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                72.773(4)
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_cell_angle_gamma                81.490(4)
_cell_formula_units_Z            2
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_cell_length_b                   12.318(2)
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_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2294.1(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku SCX-Mini with Mercury 2+ CCD'
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_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.1014
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
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_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.059
_diffrn_source                   'sealed tube'
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_exptl_absorpt_correction_T_max  1.00
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       prisms
_exptl_crystal_F_000             988
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: N,N-dimethylformamide/Chloroform'
_exptl_crystal_size_max          0.300
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_refine_diff_density_max         0.945
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_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0937
_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^)+(0.0860P)^2^+3.5129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2330
_refine_ls_wR_factor_ref         0.2589
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6357
_reflns_number_total             10438
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 1542550--1542554.cif.'
_cod_database_code               1542551
_shelx_estimated_absorpt_t_min   0.882
_shelx_estimated_absorpt_t_max   0.939
_shelxl_version_number           2013-4
_shelx_res_checksum              48510
_shelx_hkl_checksum              62473