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_7707768
_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         'C16 H19 Fe N O3'
_chemical_formula_sum            'C16 H19 Fe N O3'
_chemical_formula_weight         329.17
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-05-05 deposited with the CCDC.	2021-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.488(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1314(3)
_cell_length_b                   10.4452(4)
_cell_length_c                   10.0130(5)
_cell_measurement_reflns_used    2004
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      75.9100
_cell_measurement_theta_min      4.5340
_cell_volume                     718.77(6)
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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     40.00  74.00   1.00    0.23    --   48.45  36.00 132.00   34
  2  \w     97.00 164.00   1.00    1.30    --  106.49  36.00 132.00   67
  3  \w     99.00 144.00   1.00    1.30    --  106.49  19.00-120.00   45
  4  \w    148.00 178.00   1.00    1.30    --  106.49  19.00-120.00   30
  5  \w    -21.00  27.00   1.00    0.23    --  -48.45  19.00 -60.00   48
  6  \w    -40.00 -13.00   1.00    1.30    --  -86.25  38.00-150.00   27
  7  \w    -63.00 -17.00   1.00    1.30    --  -86.25  57.00 -90.00   46
  8  \w    -47.00 -19.00   1.00    1.30    --  -86.25  57.00 -60.00   28
  9  \w    -41.00 -16.00   1.00    1.30    --  -86.25  36.00 132.00   25
 10  \w     -4.00  24.00   1.00    0.23    --  -48.45  36.00 132.00   28
 11  \w   -122.00 -40.00   1.00    0.23    --  -48.45 -36.00 -24.00   82
 12  \w   -132.00 -75.00   1.00    1.30    --  -86.25 -36.00 -24.00   57
 13  \w     34.00 105.00   1.00    1.30    --  106.49 -77.00   0.00   71
 14  \w     38.00  63.00   1.00    1.30    --  106.49 -57.00  60.00   25
 15  \w     34.00  59.00   1.00    1.30    --  106.49 -57.00  30.00   25
 16  \w      1.00  40.00   1.00    0.23    --   48.45 -36.00 -24.00   39
 17  \w     74.00 104.00   1.00    1.30    --  106.49-125.00-150.00   30
 18  \w     35.00  99.00   1.00    1.30    --  106.49 -99.00-150.00   64
 19  \w     34.00  71.00   1.00    1.30    --  106.49-125.00-150.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0258437000
_diffrn_orient_matrix_UB_12      -0.0399110000
_diffrn_orient_matrix_UB_13      0.1519678000
_diffrn_orient_matrix_UB_21      0.2020921000
_diffrn_orient_matrix_UB_22      -0.0556194000
_diffrn_orient_matrix_UB_23      0.0053815000
_diffrn_orient_matrix_UB_31      0.0935940000
_diffrn_orient_matrix_UB_32      0.1306509000
_diffrn_orient_matrix_UB_33      0.0485124000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4003
_diffrn_reflns_point_group_measured_fraction_full 0.780
_diffrn_reflns_point_group_measured_fraction_max 0.780
_diffrn_reflns_theta_full        67.063
_diffrn_reflns_theta_max         67.063
_diffrn_reflns_theta_min         4.582
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.497
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47032
_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 orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Flack x determined using 548 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2001
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0364P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0822
_reflns_Friedel_coverage         0.493
_reflns_Friedel_fraction_full    0.548
_reflns_Friedel_fraction_max     0.548
_reflns_number_gt                1842
_reflns_number_total             2001
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01905h2.cif
_cod_data_source_block           200617d
_cod_depositor_comments
'Adding full bibliography for 7707767--7707769.cif.'
_cod_database_code               7707768
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         FeCNO
_shelx_estimated_absorpt_t_max   0.920
_shelx_estimated_absorpt_t_min   0.848
_reflns_odcompleteness_completeness 98.61
_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 C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C13(H13)
2.b Aromatic/amide H refined with riding coordinates:
 N8(H8), C6(H6), C4(H4), C3(H3), C19(H19), C17(H17), C5(H5), C18(H18),
 C21(H21), C20(H20)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C14(H14A,H14B,H14C)
2.d Idealised tetrahedral OH refined as rotating group:
 O11(H11)
;
_shelx_res_checksum              33070
_shelx_hkl_checksum              33686
_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 1.923
_oxdiff_exptl_absorpt_empirical_full_min 0.483