A ferrocene-based pseudopeptide chiroptical switch.
Opačak, Saša; Babić, Darko; Perić, Berislav; Marinić, Željko; Smrečki, Vilko; Pem, Barbara; Vinković Vrček, Ivana; Kirin, Srećko I; Dalton transactions (Cambridge, England : 2003) 50 (2021) 4504–4511; doi:10.1039/d1dt00508a

data_7706819
_publ_section_title
;
 A ferrocene-based pseudopeptide chiroptical switch.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4504
_journal_page_last               4511
_journal_paper_doi               10.1039/d1dt00508a
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C38 H42 Fe N4 O4'
_chemical_formula_sum            'C38 H42 Fe N4 O4'
_chemical_formula_weight         674.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-26 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.914(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.994(2)
_cell_length_b                   11.1776(14)
_cell_length_c                   24.045(3)
_cell_measurement_reflns_used    2151
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.1480
_cell_measurement_theta_min      3.7040
_cell_volume                     7469.1(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11617
_diffrn_reflns_point_group_measured_fraction_full 0.747
_diffrn_reflns_point_group_measured_fraction_max 0.747
_diffrn_reflns_theta_full        62.368
_diffrn_reflns_theta_max         62.368
_diffrn_reflns_theta_min         3.181
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.572
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_description       prism
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details
;
 Flack x determined using 1175 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         8855
_refine_ls_number_restraints     282
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0485P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1325
_reflns_Friedel_coverage         0.468
_reflns_Friedel_fraction_full    0.505
_reflns_Friedel_fraction_max     0.505
_reflns_number_gt                5078
_reflns_number_total             8855
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00508a3.cif
_cod_data_source_block           2b
_cod_depositor_comments
'Adding full bibliography for 7706817--7706820.cif.'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7706819
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              50965
_shelx_hkl_checksum              4723
_shelx_fab_checksum              54237