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_7057724
_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            'C29 H36 Fe0.5 N7 O7'
_chemical_formula_weight         622.57
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_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                108.627(4)
_cell_angle_beta                 95.042(4)
_cell_angle_gamma                105.537(4)
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_cell_length_a                   9.2150(5)
_cell_length_b                   12.2553(5)
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_cell_measurement_theta_max      28.6510
_cell_measurement_theta_min      4.5490
_cell_volume                     1640.43(15)
_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 0.991
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
  1 omega   42.00   68.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       28.6542   57.0000  -30.0000 26

  2 omega   70.00   99.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       28.6542   57.0000   30.0000 29

  3 omega   40.00   97.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       28.6542  179.0000  -60.0000 57

  4 omega  -97.00   -1.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -31.4667  -77.0000    0.0000 96

  5 omega  -24.00   34.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -31.4667   57.0000  150.0000 58

  6 omega -104.00   -1.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -31.4667  -77.0000  -90.0000 103

  7 omega  -93.00  -44.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -31.4667  133.0000   83.0000 49

  8 omega  -31.00   40.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -31.4667   37.0000  120.0000 71

;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0311846000
_diffrn_orient_matrix_UB_12      -0.0386946000
_diffrn_orient_matrix_UB_13      -0.0307593000
_diffrn_orient_matrix_UB_21      -0.0479068000
_diffrn_orient_matrix_UB_22      0.0025924000
_diffrn_orient_matrix_UB_23      -0.0355962000
_diffrn_orient_matrix_UB_31      0.0579142000
_diffrn_orient_matrix_UB_32      0.0513116000
_diffrn_orient_matrix_UB_33      -0.0003251000
_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  0.0294
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14585
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         4.231
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93378
_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            red-brown
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         7455
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0563
_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^)+(0.0747P)^2^+0.1991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1470
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6036
_reflns_number_total             7455
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj03066a2.cif
_cod_data_source_block           bepa
_cod_depositor_comments
'Adding full bibliography for 7057723--7057724.cif.'
_cod_original_formula_sum        'C29 H36 Fe0.50 N7 O7'
_cod_database_code               7057724
_shelx_shelxl_version_number     2014/7
_cell_oxdiff_length_a            9.2150(5)
_cell_oxdiff_length_b            12.2553(5)
_cell_oxdiff_length_c            16.2052(8)
_cell_oxdiff_angle_alpha         108.627(4)
_cell_oxdiff_angle_beta          95.042(4)
_cell_oxdiff_angle_gamma         105.537(4)
_cell_oxdiff_volume              1640.44(14)
_shelx_res_checksum              28943