Synthesis and Properties of Subphthalocyanine-Tetracyanobutadiene-Ferrocene Triads.
Muñoz, Alberto Viñas; Gotfredsen, Henrik; Jevric, Martyn; Kadziola, Anders; Hammerich, Ole; Nielsen, Mogens Brøndsted; The Journal of organic chemistry 83 (2018) 2227–2234; doi:10.1021/acs.joc.7b03122

data_4035018
_publ_section_title
;
 Synthesis and Properties of
 Subphthalocyanine-Tetracyanobutadiene-Ferrocene Triads.
;
_journal_issue                   4
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2227
_journal_page_last               2234
_journal_paper_doi               10.1021/acs.joc.7b03122
_journal_volume                  83
_journal_year                    2018
_chemical_formula_sum            'C39 H22 B Cl3 Fe N6'
_chemical_formula_weight         747.63
_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   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                80.64(4)
_cell_angle_beta                 84.30(2)
_cell_angle_gamma                73.38(3)
_cell_formula_units_Z            2
_cell_length_a                   9.129(7)
_cell_length_b                   10.750(9)
_cell_length_c                   17.377(14)
_cell_measurement_reflns_used    49467
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      30.697
_cell_measurement_theta_min      2.332
_cell_volume                     1610(2)
_computing_cell_refinement       'APEX3 v2016.9-0'
_computing_data_collection       'APEX3 v2016.9-0'
_computing_data_reduction        'APEX3 v2016.9-0'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'APEX3 v2016.9-0'
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49467
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.697
_diffrn_reflns_theta_min         2.332
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6655
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_F_000             760
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         9861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0318P)^2^+1.5291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0912
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7702
_reflns_number_total             9861
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo7b03122_si_003.cif
_cod_data_source_block           mo_d8v3108_0m
_cod_database_code               4035018
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              887
_shelx_hkl_checksum              25009