Solvent-dependent fac/mer-isomerization and self-assembly of triply helical complexes bearing a pivot part
Morozumi, Takuma; Matsuoka, Ryota; Nakamura, Takashi; Nabeshima, Tatsuya; Chemical Science  (2021) –; doi:10.1039/D1SC01529J

data_1561875
_publ_section_title
;
 Solvent-dependent fac/mer-isomerization and self-assembly of triply
 helical complexes bearing a pivot part
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01529J
_journal_year                    2021
_chemical_formula_sum            'C70 H73 Br3 F12 Fe N6 O10 P2'
_chemical_formula_weight         1743.86
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-01 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.982(3)
_cell_length_b                   13.982(3)
_cell_length_c                   67.108(15)
_cell_measurement_reflns_used    4747
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.587
_cell_measurement_theta_min      2.7315
_cell_volume                     11362(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -84
_diffrn_reflns_number            25253
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         1.709
_exptl_absorpt_coefficient_mu    1.913
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;    
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       plate
_exptl_crystal_F_000             5304
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.768
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5364
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0643
_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^)+(0.0977P)^2^+75.3273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.1997
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3575
_reflns_number_total             5364
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc01529j2.cif
_cod_data_source_block           M449_a
_cod_original_cell_volume        11362(5)
_cod_database_code               1561875
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.737
_shelx_estimated_absorpt_t_max   0.963
_shelx_res_checksum              4808
_shelx_hkl_checksum              77919