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_1559340
_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            'C200 H206 Cl6 Fe2 N30 O37 S2'
_chemical_formula_weight         4010.46
_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-2016/6
_audit_update_record
;
2020-09-11 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                83.259(3)
_cell_angle_beta                 82.984(3)
_cell_angle_gamma                68.182(4)
_cell_formula_units_Z            4
_cell_length_a                   26.6118(13)
_cell_length_b                   29.0835(13)
_cell_length_c                   36.1175(12)
_cell_measurement_reflns_used    35867
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      44.284
_cell_measurement_theta_min      1.795
_cell_volume                     25678(2)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'AFC-Kappa goniometer'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1147
_diffrn_reflns_av_unetI/netI     0.1803
_diffrn_reflns_Laue_measured_fraction_full 0.897
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            74508
_diffrn_reflns_point_group_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        44.284
_diffrn_reflns_theta_max         44.284
_diffrn_reflns_theta_min         1.795
_diffrn_source                   'Rigaku FR-X rotating anode'
_exptl_absorpt_coefficient_mu    2.149
_exptl_crystal_density_diffrn    1.037
_exptl_crystal_description       cube
_exptl_crystal_F_000             8392
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0000063(17)
_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   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4990
_refine_ls_number_reflns         35867
_refine_ls_number_restraints     8374
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.2194
_refine_ls_R_factor_gt           0.1170
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2260
_refine_ls_wR_factor_ref         0.2564
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9759
_reflns_number_total             35867
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc05143h2.cif
_cod_data_source_block           squeezed
_cod_database_code               1559340
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.814
_shelx_estimated_absorpt_t_max   0.814
_shelx_res_checksum              89332