Crystal structure and magnetic properties of (tris{4-[1-(2-methoxyethyl)imidazol-2-yl]-3-azabut-3-enyl}amine)iron(II) bis(hexafluoridophosphate)
Znovjyak, Kateryna; Fritsky, Igor O.; Golenya, Iryna A.; Sliva, Tatiana Y.; Haukka, Matti; Acta Crystallographica Section E 75 (2019) 358–361; doi:10.1107/S2056989019001531

data_2242852
_publ_section_title
;
 Crystal structure and magnetic properties of
 (tris{4-[1-(2-methoxyethyl)imidazol-2-yl]-3-azabut-3-enyl}amine)iron(II)
 bis(hexafluoridophosphate)
;
_journal_coeditor_code           CQ2029
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              358
_journal_page_last               361
_journal_paper_doi               10.1107/S2056989019001531
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Fe (C27 H41 N10 O3)] (P F6)2'
_chemical_formula_moiety         'C27 H41 Fe N10 O3 2+, 2(F6 P -)'
_chemical_formula_sum            'C27 H41 F12 Fe N10 O3 P2'
_chemical_formula_weight         899.49
_chemical_name_systematic
;Tris{4-[1-(2-methoxyethyl)imidazol-2-yl]-3-azabut-3-enyl}amine}iron(II)
bis(hexafluoridophosphate)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018
_cell_angle_alpha                90
_cell_angle_beta                 112.0778(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.82801(19)
_cell_length_b                   14.36708(15)
_cell_length_c                   17.4210(2)
_cell_measurement_reflns_used    25415
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      76.2760
_cell_measurement_theta_min      4.1110
_cell_volume                     3671.09(8)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58436
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.629
_diffrn_reflns_theta_min         3.013
_diffrn_source                   micro-source
_exptl_absorpt_coefficient_mu    5.103
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       needle
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.023
_refine_diff_density_max         1.427
_refine_diff_density_min         -0.625
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0673P)^2^+4.9233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                6787
_reflns_number_total             7717
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cq2029sup1.cif
_cod_data_source_block           I
_cod_database_code               2242852
_cod_database_fobs_code          2242852
_shelx_estimated_absorpt_t_min   0.240
_shelx_estimated_absorpt_t_max   0.892
_shelx_hkl_checksum              51902
_shelx_res_checksum              2111