Dipyrrolyphenol as a precursor of π-electronic anion that forms ion pairs with cations.
Maeda, Hiromitsu; Fukui, Ayaka; Yamakado, Ryohei; Yasuda, Nobuhiro; Chemical communications (Cambridge, England) 51 (2015) 17572–17575; doi:10.1039/c5cc07493b

data_7118147
_publ_section_title
;
 Dipyrrolyphenol as a precursor of \p-electronic anion that forms ion
 pairs with cations.
;
_journal_issue                   99
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              17572
_journal_page_last               17575
_journal_paper_doi               10.1039/c5cc07493b
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C40 H44 K N6 O12, C12 H24 K O8'
_chemical_formula_sum            'C26 H36 K N3 O10'
_chemical_formula_weight         589.68
_chemical_name_systematic        Py2PhO-_KOH+18-crown-6-ether
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-08-25 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                82.963(5)
_cell_angle_beta                 86.231(4)
_cell_angle_gamma                63.226(4)
_cell_formula_units_Z            2
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_cell_length_b                   10.915(3)
_cell_length_c                   14.506(4)
_cell_measurement_reflns_used    11210
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.499
_cell_measurement_theta_min      1.558
_cell_volume                     1512.0(7)
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_collection       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 29
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       'Oscillation Photograph'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.78291
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_diffrn_reflns_av_unetI/netI     0.5559
_diffrn_reflns_laue_measured_fraction_full 0.969
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11255
_diffrn_reflns_point_group_measured_fraction_full 0.969
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_diffrn_reflns_theta_full        27.665
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_diffrn_reflns_theta_min         1.558
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_crystal_colour            Red
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       Needle
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_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.973
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_refine_ls_R_factor_gt           0.0556
_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^)+(0.0622P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1435
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2823
_reflns_number_total             5121
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc07493b2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_database_code               7118147
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.994
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              44796
_shelx_hkl_checksum              84721