Substituents Make a Difference: 6,6’’-modified Terpyridine Complexes with Helix Configuration and Enhanced Emission
Fu, Fan; Liu, Die; Zhao, Lili; Li, Huili; Bai, Xinyu; Chen, Mingzhao; Jiang, Zhilong; Su, Peiyang; Zhong, Wanying; Li, Yiming; Liao, Wei-Ming; He, Jun; Wang, Pingshan; Dalton Transactions  (2023) –; doi:10.1039/D2DT04006A

data_7712221
_publ_section_title
;
 Substituents Make a Difference: 6,6&#x2019;&#x2019;-modified Terpyridine
 Complexes with Helix Configuration and Enhanced Emission
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT04006A
_journal_year                    2023
_chemical_absolute_configuration rm
_chemical_formula_sum            'C5 H14 Br2.97 Cl1.03 N2 O Pb'
_chemical_formula_weight         599.22
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2bv88r
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-03 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1544(3)
_cell_length_b                   14.5977(6)
_cell_length_c                   16.1823(7)
_cell_measurement_reflns_used    3312
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.532
_cell_measurement_theta_min      2.791
_cell_volume                     1453.82(11)
_computing_cell_refinement       '1.5 wide w/ exposures'
_computing_data_collection       'Bruker APEX-III'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-III'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11660
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_min         2.791
_exptl_absorpt_coefficient_mu    19.930
_exptl_absorpt_correction_T_max  0.123
_exptl_absorpt_correction_T_min  0.073
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.738
_exptl_crystal_description       block
_exptl_crystal_F_000             1078
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.105
_refine_diff_density_max         1.538
_refine_diff_density_min         -2.405
_refine_diff_density_rms         0.365
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.013(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         3312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0593P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1205
_reflns_Friedel_coverage         0.713
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                2776
_reflns_number_total             3312
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt04006a2.cif
_cod_data_source_block           R-3APP
_cod_database_code               7712221
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              27105