Synthesis, crystal structure and Hirshfeld surface analysis of 1-ferrocenylundecane-1,11-diol
McAdam, C. John; Simpson, Jim; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S205698902101358X

data_2243999
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of
 1-ferrocenylundecane-1,11-diol
;
_journal_coeditor_code           HB8007
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205698902101358X
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Fe (C5 H5) (C16 H27 O2]'
_chemical_formula_moiety         'C21 H32 Fe O2'
_chemical_formula_sum            'C21 H32 Fe O2'
_chemical_formula_weight         372.31
_chemical_name_systematic
;
1-Ferrocenylundecane-1,11-diol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 97.091(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   47.641(3)
_cell_length_b                   10.1522(7)
_cell_length_c                   7.8747(6)
_cell_measurement_reflns_used    4218
_cell_measurement_temperature    92(2)
_cell_measurement_theta_max      22.41
_cell_measurement_theta_min      2.39
_cell_volume                     3779.6(5)
_computing_cell_refinement
;
APEX2 (Bruker, 2011) and SAINT (Bruker, 2011)
;
_computing_data_collection
;
APEX2 (Bruker, 2011)
;
_computing_data_reduction
;
SAINT (Bruker, 2011)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
<i>SHELXL2018/1</i> (Sheldrick, 2015b), enCIFer (Allen <i>et al.</i>,
2004),
PLATON (Spek, 2020),  publCIF (Westrip 2010) and WINGX
(Farrugia 2012)
;
_computing_structure_refinement
;
<i>SHELXL2018/1</i> (Sheldrick, 2015b) and
<i>TITAN</i> (Hunter & Simpson, 1999)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      92(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            16666
_diffrn_reflns_theta_full        22.737
_diffrn_reflns_theta_max         22.737
_diffrn_reflns_theta_min         1.723
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.784028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2011)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0649P)^2^+3.6265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                2150
_reflns_number_total             2527
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8007sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2243999
_shelx_estimated_absorpt_t_min   0.782
_shelx_estimated_absorpt_t_max   0.968
_shelx_hkl_checksum              42760
_shelx_res_checksum              14000
_cod_database_fobs_code 2243999