Aromatic foldamers as scaffolds for metal second coordination sphere design
Meunier, Antoine; Singleton, Michael; Kauffmann, Brice; Granier, Thierry; Lautrette, Guillaume; Ferrand, Yann; Huc, Ivan; Chemical Science  (2020) –; doi:10.1039/D0SC05143H

data_1559339
_publ_section_title
;
 Aromatic foldamers as scaffolds for metal second coordination sphere
 design
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC05143H
_journal_year                    2020
_chemical_formula_sum            'C148 H150 Cl3 Fe2 N24 O29 S2'
_chemical_formula_weight         3011.08
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-11 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                72.80(3)
_cell_angle_beta                 73.10(3)
_cell_angle_gamma                79.74(3)
_cell_formula_units_Z            2
_cell_length_a                   17.679(4)
_cell_length_b                   22.049(4)
_cell_length_c                   25.574(5)
_cell_measurement_reflns_used    94230
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.067
_cell_measurement_theta_min      1.854
_cell_volume                     9065(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'MD2 goniometer'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.810
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.913
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            94230
_diffrn_reflns_point_group_measured_fraction_full 0.913
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        27.067
_diffrn_reflns_theta_max         27.067
_diffrn_reflns_theta_min         1.854
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.413
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_description       prism
_exptl_crystal_F_000             3146
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.155
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.0011(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.367
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1917
_refine_ls_number_reflns         24578
_refine_ls_number_restraints     1707
_refine_ls_restrained_S_all      1.407
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.1129
_refine_ls_shift/su_max          0.622
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3401
_refine_ls_wR_factor_ref         0.3608
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15839
_reflns_number_total             24578
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc05143h2.cif
_cod_data_source_block           ah2fip_a_sq_sq
_cod_original_cell_volume        9066(4)
_cod_database_code               1559339
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              56515
_shelx_fab_checksum              25421