Crystal structure and Hirshfeld surface analysis of (<i>Z</i>)-<i>N</i>-{chloro-[(4-ferrocenylphen-yl)imino]-meth-yl}-4-ferrocenylaniline <i>N</i>,<i>N</i>-di-methyl-formamide monosolvate.
Sghyar, Riham; Bentama, Abdeslem; Haoudi, Amal; Mazzah, Ahmed; Mague, Joel T.; Hökelek, Tuncer; El Hadrami, El Mestafa; Sebbar, Nada Kheira; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 262–266; doi:10.1107/S2056989024001002

data_2023022
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (<i>Z</i>)-<i>N</i>-{chloro-[(4-ferrocenylphen-yl)imino]-meth-yl}-4-ferrocenylaniline
 <i>N</i>,<i>N</i>-di-methyl-formamide monosolvate.
;
_journal_coeditor_code           OX2002
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              262
_journal_page_last               266
_journal_paper_doi               10.1107/S2056989024001002
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Fe2 (C5 H5)2 (C23 H17 Cl N2)]'
_chemical_formula_moiety         'C33 H27 Cl Fe2 N2, C3 H7 N O'
_chemical_formula_sum            'C36 H34 Cl Fe2 N3 O'
_chemical_formula_weight         671.81
_chemical_name_systematic
;
(<i>Z</i>)-<i>N</i>-[Chloro[(4-ferrocenylphenyl)imino]methyl]-\
4-ferrocenylaniline <i>N</i>,<i>N</i>-dimethylformamide monosolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                95.099(2)
_cell_angle_beta                 99.963(2)
_cell_angle_gamma                96.414(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0175(10)
_cell_length_b                   11.3134(14)
_cell_length_c                   17.408(2)
_cell_measurement_reflns_used    9233
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.593
_cell_measurement_theta_min      2.288
_cell_volume                     1536.0(3)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2021)
;
_computing_data_collection
;
<i>APEX4</i> (Bruker, 2021)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2021)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL-2019/1</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 0.990
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       'Bruker D8 QUEST PHOTON 3 diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 3 diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19205
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.593
_diffrn_reflns_theta_min         2.287
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.50
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.301
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.847
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         9949
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0573P)^2^+0.8875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                7143
_reflns_number_total             9949
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ox2002sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023022.cif.'
_cod_database_code               2023022
_cod_database_fobs_code          2023022
_shelx_estimated_absorpt_t_min   0.709
_shelx_estimated_absorpt_t_max   0.965
_shelx_hkl_checksum              65831
_shelx_res_checksum              13505