trans-Bis(quinoline-8-amine-κ2 N,N′)bis(1,1,3,3-tetracyano-2-methoxypropenido-κN)iron(II)
Setifi, Fatima; Setifi, Zouaoui; Böhme, Uwe; Al-Douh, Mohammad Hadi; Satour, Achouak; IUCrData 9 (2024) x241219–; doi:10.1107/S2414314624012197

data_1573530
_publ_section_title
;
 trans-Bis(quinoline-8-amine-\k2
 N,N&#x2032;)bis(1,1,3,3-tetracyano-2-methoxypropenido-\kN)iron(II)
;
_journal_coeditor_code           ZL4078
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x241219
_journal_paper_doi               10.1107/S2414314624012197
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          '[Fe (C8 H3 N4 O)2 (C9 H8 N2)2]'
_chemical_formula_moiety         'C34 H22 Fe N12 O2'
_chemical_formula_sum            'C34 H22 Fe N12 O2'
_chemical_formula_weight         686.48
_chemical_name_systematic
<i>trans</i>-Bis(quinoline-8-amine-\k^2^<i>N</i>,<i>N</i>')bis(1,1,3,3-tetracyano-2-methoxypropenido-\k<i>N</i>)iron(II)
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                100.206(3)
_cell_angle_beta                 90.276(3)
_cell_angle_gamma                90.500(3)
_cell_formula_units_Z            1
_cell_length_a                   8.3617(5)
_cell_length_b                   9.8067(6)
_cell_length_c                   10.1251(5)
_cell_measurement_reflns_used    3704
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      28.497
_cell_measurement_theta_min      2.857
_cell_volume                     817.08(8)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2021)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
_computing_data_reduction
;
SAINT V8.40B (Bruker, 2021)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
;
<i>SHELXL2017/1</i> (Sheldrick, 2015b) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
<i>SHELXL2017/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      299(2)
_diffrn_detector                 'Bruker Photon II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Duo'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'TRIUMPH graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            41760
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.714
_diffrn_reflns_theta_min         2.436
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.6753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       plate
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0412P)^2^+0.3359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                3909
_reflns_number_total             4640
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl4078.cif
_cod_data_source_block           I
_cod_database_code               1573530
_shelx_estimated_absorpt_t_min   0.900
_shelx_estimated_absorpt_t_max   0.975
_shelx_hkl_checksum              48686
_shelx_res_checksum              80284