Lattice interactions of terpyridines and their derivatives – free terpyridines and their protonated forms
Lee, Young Hoon; Kim, Jee Young; Kim, Yang; Hayami, Shinya; Shin, Jong Won; Harrowfield, Jack; Stefankiewicz, Artur R.; CrystEngComm 18 (2016) 8059–; doi:10.1039/C6CE01435F

data_7226562
_publ_section_title
;
 Lattice interactions of terpyridines and their derivatives -- free
 terpyridines and their protonated forms
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              8059
_journal_paper_doi               10.1039/C6CE01435F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C23 H10 F5 N3'
_chemical_formula_sum            'C23 H10 F5 N3'
_chemical_formula_weight         423.34
_chemical_name_common            pfpatpy
_chemical_name_systematic        pfpatpy
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-26 deposited with the CCDC.
2016-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                95.78(3)
_cell_angle_beta                 95.32(3)
_cell_angle_gamma                94.15(3)
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_cell_length_b                   7.9030(16)
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_cell_measurement_theta_min      0.36
_cell_volume                     917.5(3)
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.755
_diffrn_measured_fraction_theta_max 0.616
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           Synchrotron
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_diffrn_reflns_limit_h_max       10
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_diffrn_source                   'PLSII 2D bending magnet'
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            colorless
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_exptl_crystal_description       needle
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1585P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.1991
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3646
_reflns_number_total             4530
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01435f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7226560--7226563.cif.'
_cod_database_code               7226562
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_shelx_estimated_absorpt_t_min   0.990
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_shelx_res_checksum              67968