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_7048253
_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            'C72.5 H53.5 Fe N18 O21.5'
_chemical_formula_weight         1576.68
_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-2016/6
_audit_update_record
;
2018-11-15 deposited with the CCDC.
2018-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                101.5030(10)
_cell_angle_beta                 93.7730(10)
_cell_angle_gamma                95.5170(10)
_cell_formula_units_Z            4
_cell_length_a                   13.6844(5)
_cell_length_b                   18.0033(7)
_cell_length_c                   28.3883(10)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.29
_cell_volume                     6795.7(4)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            89637
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.190
_diffrn_source                   'fine-focused sealed tube'
_diffrn_source_type              'sealed tube'
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       block
_exptl_crystal_F_000             3250
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.317
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.0010(2)
_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   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1898
_refine_ls_number_reflns         26653
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0940P)^2^+10.9109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1961
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19737
_reflns_number_total             26653
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03690j2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7048251--7048253.cif.'
_cod_original_formula_sum        'C72.50 H53.50 Fe N18 O21.50'
_cod_database_code               7048253
_shelx_shelxl_version_number     2016/6
_smtbx_masks_special_details
;
A solvent mask was calculated and 315 electrons were 
found in a volume of 874\%A^3 in 1 void. 
This is consistent with the presence of 
2[H2O], 0.5[C6H2N3O7] per formula unit 
which account for 310 electrons.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              53973
_shelx_fab_checksum              27128