A giant negative magnetoresistance effect in an iron tetrabenzoporphyrin complex.
Nishi, Miki; Ikeda, Mitsuo; Kanda, Akinori; Hanasaki, Noriaki; Hoshino, Norihisa; Akutagawa, Tomoyuki; Matsuda, Masaki; Dalton transactions (Cambridge, England : 2003) 45 (2016) 16604–16609; doi:10.1039/c6dt01911k

data_7040019
_publ_section_title
;
 A giant negative magnetoresistance effect in an iron tetrabenzoporphyrin
 complex.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16604
_journal_page_last               16609
_journal_paper_doi               10.1039/c6dt01911k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C38 H20 Fe N6, C36 H30 N P2'
_chemical_formula_sum            'C74 H50 Fe N7 P2'
_chemical_formula_weight         1155.00
_space_group_IT_number           2
_space_group_name_Hall           '-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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-11 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                85.847(6)
_cell_angle_beta                 68.108(5)
_cell_angle_gamma                65.248(5)
_cell_formula_units_Z            1
_cell_length_a                   10.5787(8)
_cell_length_b                   12.4102(10)
_cell_length_c                   12.9849(9)
_cell_measurement_reflns_used    11798
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.20
_cell_volume                     1429.4(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, 1999)'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14237
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  0.9958
_exptl_absorpt_correction_T_min  0.8219
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR (Higashi, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             599
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     ShELXL
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                5643
_reflns_number_total             6543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01911k1.cif
_cod_data_source_block           PNPFetbpCN2
_cod_depositor_comments          'Adding full bibliography for 7040019.cif.'
_cod_original_cell_volume        1429.35(19)
_cod_database_code               7040019