The origin of supramolecular chirality in 1-ferrocenyl amino acids.
Zong, Zhaohui; Zhang, Heng; Hao, Aiyou; Xing, Pengyao; Dalton transactions (Cambridge, England : 2003) 50 (2021) 9695–9699; doi:10.1039/d1dt01905h

data_7707767
_publ_section_title
;
 The origin of supramolecular chirality in 1-ferrocenyl amino acids.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9695
_journal_page_last               9699
_journal_paper_doi               10.1039/d1dt01905h
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C19 H17 Fe N O3'
_chemical_formula_sum            'C19 H17 Fe N O3'
_chemical_formula_weight         363.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-07-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-05 deposited with the CCDC.	2021-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.602(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.6376(7)
_cell_length_b                   10.6097(15)
_cell_length_c                   10.4208(14)
_cell_measurement_reflns_used    1596
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      74.5890
_cell_measurement_theta_min      4.4690
_cell_volume                     795.49(18)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    131.00 178.00   1.00    1.11    --  106.49  41.00 106.00   47
  2  \w     95.00 128.00   1.00    1.11    --  106.49  41.00 106.00   33
  3  \w     48.00  86.00   1.00    0.26    --   48.45  41.00 106.00   38
  4  \w    113.00 178.00   1.00    1.11    --  106.49  38.00-150.00   65
  5  \w    139.00 178.00   1.00    1.11    --  106.49  57.00-180.00   39
  6  \w     92.00 126.00   1.00    1.11    --  106.49  57.00-180.00   34
  7  \w     39.00  64.00   1.00    1.11    --  106.49 -57.00 -30.00   25
  8  \w     39.00  65.00   1.00    1.11    --  106.49 -57.00  90.00   26
  9  \w     11.00  40.00   1.00    0.26    --   48.45 -41.00 -45.00   29
 10  \w    -22.00  27.00   1.00    0.26    --   48.45 -19.00-180.00   49
 11  \w     35.00  64.00   1.00    1.11    --  106.49 -99.00 -90.00   29
 12  \w     68.00 104.00   1.00    1.11    --  106.49 -99.00 -90.00   36
 13  \w     42.00 101.00   1.00    1.11    --  106.49-125.00 -90.00   59
 14  \w    -45.00 -11.00   1.00    0.26    --  -48.45  41.00 106.00   34
 15  \w    -46.00 -21.00   1.00    1.11    --  -86.25  41.00 106.00   25
 16  \w    -50.00 -15.00   1.00    1.11    --  -86.25  57.00 -60.00   35
 17  \w   -108.00 -76.00   1.00    1.11    --  -86.25 -19.00   0.00   32
 18  \w   -106.00 -79.00   1.00    1.11    --  -86.25 -41.00 -45.00   27
 19  \w   -161.00-116.00   1.00    1.11    --  -86.25 -19.00   0.00   45
 20  \w   -120.00 -94.00   1.00    0.26    --  -48.45 -41.00 -45.00   26
 21  \w    -92.00 -38.00   1.00    0.26    --  -48.45 -41.00 -45.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0949151000
_diffrn_orient_matrix_UB_12      0.0648328000
_diffrn_orient_matrix_UB_13      0.0916537000
_diffrn_orient_matrix_UB_21      -0.1636521000
_diffrn_orient_matrix_UB_22      0.0382677000
_diffrn_orient_matrix_UB_23      -0.1272043000
_diffrn_orient_matrix_UB_31      -0.1001286000
_diffrn_orient_matrix_UB_32      -0.1239892000
_diffrn_orient_matrix_UB_33      0.0088065000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4132
_diffrn_reflns_point_group_measured_fraction_full 0.759
_diffrn_reflns_point_group_measured_fraction_max 0.772
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.042
_diffrn_reflns_theta_min         4.504
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    7.745
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       needle
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Flack x determined using 568 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.004(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2191
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0356P)^2^+0.6495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1073
_reflns_Friedel_coverage         0.478
_reflns_Friedel_fraction_full    0.522
_reflns_Friedel_fraction_max     0.531
_reflns_number_gt                1969
_reflns_number_total             2191
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01905h2.cif
_cod_data_source_block           200730a
_cod_depositor_comments
'Adding full bibliography for 7707767--7707769.cif.'
_cod_database_code               7707767
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         FeC
_shelx_estimated_absorpt_t_max   0.861
_shelx_estimated_absorpt_t_min   0.747
_diffrn_oxdiff_digest_frames
;
01d529db6dcf2389ae546aea9f0600206500787bcbc
;
_diffrn_oxdiff_digest_hkl
;
0170e8d07a209fba103ea8735cd571939d25da
;
_reflns_odcompleteness_completeness 98.41
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 N9(H9), C19(H19), C22(H22), C18(H18), C21(H21), C17(H17), C3(H3), C6(H6),
 C23(H23), C7(H7), C20(H20), C16(H16), C5(H5), C4(H4), C24(H24)
2.c Idealised tetrahedral OH refined as rotating group:
 O13(H13)
;
_shelx_res_checksum              22833
_shelx_hkl_checksum              29058
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.796
_oxdiff_exptl_absorpt_empirical_full_min 0.637