A benzimidazolyl terpyridine-Fe<sup>2+</sup> system and its recognition driven molecular model of a traffic light.
Sonkar, Avinash Kumar; Rai, Abhishek; Tripathi, Kamini; Sharma, Pooja; Roesky, H. W.; Drew, Michael G. B.; Mishra, Lallan; Dalton transactions (Cambridge, England : 2003) 48 (2018) 158–167; doi:10.1039/c8dt03690j

data_7048251
_publ_section_title
;
 A benzimidazolyl terpyridine-Fe<sup>2+</sup> system and its recognition
 driven molecular model of a traffic light.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              158
_journal_page_last               167
_journal_paper_doi               10.1039/c8dt03690j
_journal_volume                  48
_journal_year                    2018
_chemical_formula_sum            'C28 H25 N5 O3'
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_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2018-10-12 deposited with the CCDC.
2018-11-26 downloaded from the CCDC.
;
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   30.426(5)
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_cell_measurement_theta_max      25.21
_cell_measurement_theta_min      2.48
_cell_volume                     2397.8(6)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -23
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_diffrn_reflns_limit_l_min       -36
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_diffrn_reflns_point_group_measured_fraction_full 0.891
_diffrn_reflns_point_group_measured_fraction_max 0.889
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_diffrn_reflns_theta_min         2.126
_diffrn_source                   'fine-focus sealed tube'
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_refine_ls_abs_structure_details
;
 Flack x determined using 1005 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(9)
_refine_ls_extinction_coef       0.0060(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.024
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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^)+(0.0678P)^2^+0.0392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_fraction_max     0.774
_reflns_number_gt                2864
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_cod_depositor_comments
'Adding full bibliography for 7048251--7048253.cif.'
_cod_database_code               7048251
_shelx_shelxl_version_number     2016/6
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