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_7048252
_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            'C56 H52 Cl4 Fe N10 O22.5'
_chemical_formula_weight         1422.72
_space_group_crystal_system      triclinic
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_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-2016/6
_audit_update_record
;
2018-11-15 deposited with the CCDC.
2018-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                62.6120(10)
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_cell_angle_gamma                85.6460(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8611(5)
_cell_length_b                   17.4221(8)
_cell_length_c                   18.0546(8)
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_cell_measurement_temperature    273(2)
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_cell_measurement_theta_min      2.49
_cell_volume                     2996.4(2)
_computing_cell_refinement       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_theta_min         2.217
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
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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^)+(0.0790P)^2^+7.7140P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_gt                11016
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03690j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7048251--7048253.cif.'
_cod_original_formula_sum        'C56 H52 Cl4 Fe N10 O22.50'
_cod_database_code               7048252
_shelx_shelxl_version_number     2016/6
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_shelx_res_checksum              9120