Two-electron redox-active tricyano iron(ii) complex with 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine as a building block for coordination polymers.
Shiga, Takuya; Miyamoto, Haruka; Newton, Graham N.; Oshio, Hiroki; Dalton transactions (Cambridge, England : 2003) 47 (2018) 13402–13407; doi:10.1039/c8dt02315h

data_7047443
_publ_section_title
;
 Two-electron redox-active tricyano iron(ii) complex with
 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine as a building block for
 coordination polymers.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13402
_journal_page_last               13407
_journal_paper_doi               10.1039/c8dt02315h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C36 H22 Fe3 N24 O2, 6(H2 O)'
_chemical_formula_sum            'C18 H17 Fe1.5 N12 O4'
_chemical_formula_weight         549.21
_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-2016/6
_audit_update_record
;
2018-06-06 deposited with the CCDC.
2018-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                76.130(4)
_cell_angle_beta                 83.693(4)
_cell_angle_gamma                75.671(5)
_cell_formula_units_Z            2
_cell_length_a                   7.036(3)
_cell_length_b                   12.005(4)
_cell_length_c                   13.309(5)
_cell_measurement_reflns_used    3252
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.99
_cell_volume                     1055.9(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5911
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         1.578
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4481
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'reddish purple'
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4538
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0438
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1305
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3875
_reflns_number_total             4538
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02315h2.cif
_cod_data_source_block           Comp2
_cod_depositor_comments
'Adding full bibliography for 7047440--7047443.cif.'
_cod_original_formula_sum        'C18 H17 Fe1.50 N12 O4'
_cod_database_code               7047443
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.667
_shelx_estimated_absorpt_t_max   0.852
_shelx_res_checksum              72668