Crystal structure and Hirshfeld surface analysis study of (<i>E</i>)-1-(4-chlorophenyl)-<i>N</i>-(4-ferrocenylphenyl)methanimine
Sghyar, Riham; Moussaoui, Oussama; Sebbar, Nada Kheira; Ait Elmachkouri, Younesse; Irrou, Ezaddine; Hökelek, Tuncer; Mague, Joel T.; Bentama, Abdesslam; El hadrami, El Mestafa; Acta Crystallographica Section E 77 (2021) –; doi:10.1107/S2056989021008033

data_2243889
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis study of
 (<i>E</i>)-1-(4-chlorophenyl)-<i>N</i>-(4-ferrocenylphenyl)methanimine
;
_journal_coeditor_code           ZL5016
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989021008033
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Fe (C5 H5) (C18 H13 Cl N)]'
_chemical_formula_moiety         'C23 H18 Cl Fe N'
_chemical_formula_sum            'C23 H18 Cl Fe N'
_chemical_formula_weight         399.68
_chemical_name_systematic
;
(<i>E</i>)-1-(4-Chlorophenyl)-<i>N</i>-(4-ferrocenylphenyl)methanimine
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.0991(18)
_cell_length_b                   7.7277(14)
_cell_length_c                   45.979(8)
_cell_measurement_reflns_used    7602
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.6268
_cell_measurement_theta_min      2.6581
_cell_volume                     3588.3(11)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2020)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2020)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2020)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018/1</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device       'Bruker D8 QUEST PHOTON 3 diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 3 diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            12370
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         27.633
_diffrn_reflns_theta_min         1.772
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.50
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Sheldrick, 2009)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0626
_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^)+(0.0177P)^2^+8.9667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                2903
_reflns_number_total             4001
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl5016sup1.cif
_cod_data_source_block           I
_cod_database_code               2243889
_shelx_estimated_absorpt_t_min   0.884
_shelx_estimated_absorpt_t_max   0.960
_shelx_hkl_checksum              18036
_shelx_res_checksum              2932
_cod_database_fobs_code 2243889