<i>rac</i>-1-(4-<i>tert</i>-Butyl-phen-yl)-5-ethyl-4-ferrocenyl-5-hy-droxy-1<i>H</i>-pyrrol-2(5<i>H</i>)-one.
Biletzki, Tobias; Görls, Helmar; Imhof, Wolfgang; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 264–266; doi:10.1107/S2056989023001858

data_2312107
_publ_section_title
;
 <i>rac</i>-1-(4-<i>tert</i>-Butyl-phen-yl)-5-ethyl-4-ferrocenyl-5-hy-droxy-1<i>H</i>-pyrrol-2(5<i>H</i>)-one.
;
_journal_coeditor_code           JQ2026
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              264
_journal_page_last               266
_journal_paper_doi               10.1107/S2056989023001858
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Fe (C5 H5) (C21 H24 N O2)]'
_chemical_formula_moiety         'C26 H29 Fe N O2'
_chemical_formula_sum            'C26 H29 Fe N O2'
_chemical_formula_weight         443.35
_chemical_name_systematic
;
<i>rac</i>-1-(4-<i>tert</i>-Butylphenyl)-5-ethyl-4-ferrocenyl-\
5-hydroxy-1<i>H</i>-pyrrol-2(5<i>H</i>)-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 101.242(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7256(5)
_cell_length_b                   7.0155(2)
_cell_length_c                   20.0725(6)
_cell_measurement_reflns_used    12993
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.473
_cell_measurement_theta_min      2.641
_cell_volume                     2171.97(11)
_computing_cell_refinement
;
DENZO (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius 1998)
;
_computing_data_reduction
;
DENZO (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2018/3 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2019/1 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         2.641
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.086
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.464
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         4945
_refine_ls_number_restraints     950
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0732
_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^)+(0.0092P)^2^+6.8638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1436
_reflns_number_gt                3348
_reflns_number_total             4945
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jq2026sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2312107
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.962
_shelx_hkl_checksum              53306
_shelx_res_checksum              56795
_cod_database_fobs_code 2312107