Supramolecular inter-ionic charge-transfer complexes between derivatives of pyridinium-4-oxime cations and hexacyanoferrate(ii) anions
Foretić, Blaženka; Vianello, Robert; Matković-Čalogović, Dubravka; Jadreško, Dijana; Picek, Igor; New Journal of Chemistry 42 (2018) 16115–; doi:10.1039/C8NJ03066A

data_7057723
_publ_section_title
;
 Supramolecular inter-ionic charge-transfer complexes between derivatives
 of pyridinium-4-oxime cations and hexacyanoferrate(ii) anions
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16115
_journal_paper_doi               10.1039/C8NJ03066A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C24 H27 Fe0.5 I N9 O3'
_chemical_formula_weight         644.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
SHELXL-2014/7
;
_audit_update_record
;
2018-03-06 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                99.573(4)
_cell_angle_beta                 98.738(5)
_cell_angle_gamma                97.891(5)
_cell_formula_units_Z            2
_cell_length_a                   9.8846(6)
_cell_length_b                   10.8052(6)
_cell_length_c                   13.4619(7)
_cell_measurement_reflns_used    3690
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0600
_cell_measurement_theta_min      4.4350
_cell_volume                     1381.69(14)
_computing_cell_refinement       'CrysAlisPro (Rigaku Oxford Diffraction,2016)'
_computing_data_collection       'CrysAlisPro (Rigaku Oxford Diffraction,2016)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction,2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.3426
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega  -36.00   19.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       25.7227  -57.0000   90.0000 55

  2 omega   31.00   63.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       25.7227  -99.0000  120.0000 32

  3 omega  -40.00   70.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       25.7227  -19.0000  150.0000 110

  4 omega  -41.00   -5.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6915  -77.0000 -120.0000 36

  5 omega   26.00   63.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       25.7227  -99.0000 -150.0000 37

  6 omega  -99.00    1.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6915  -77.0000  -30.0000 100

  7 omega  -48.00    3.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6915   57.0000 -180.0000 51

  8 omega -101.00  -46.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6915  179.0000  -60.0000 55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0617640000
_diffrn_orient_matrix_UB_12      0.0132541000
_diffrn_orient_matrix_UB_13      -0.0198674000
_diffrn_orient_matrix_UB_21      -0.0400557000
_diffrn_orient_matrix_UB_22      -0.0028451000
_diffrn_orient_matrix_UB_23      -0.0489825000
_diffrn_orient_matrix_UB_31      -0.0015634000
_diffrn_orient_matrix_UB_32      0.0661421000
_diffrn_orient_matrix_UB_33      0.0124723000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14255
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         4.231
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.454
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro (Rigaku Oxford Diffraction,2016)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet-brown
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       plate
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         7309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0308P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0843
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5057
_reflns_number_total             7309
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj03066a2.cif
_cod_data_source_block           pam
_cod_depositor_comments
'Adding full bibliography for 7057723--7057724.cif.'
_cod_original_formula_sum        'C24 H27 Fe0.50 I N9 O3'
_cod_database_code               7057723
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_theta     30.44
_reflns_odcompleteness_iscentric 1
_shelx_res_checksum              64513