The magnetoresistance effect in a conducting molecular crystal consisting of dicyano(phthalocyaninato)manganese(iii).
Matsuda, Masaki; Yoshida, Gosuke; Yamaura, Jun-Ichi; Inabe, Tamotsu; Tajima, Hiroyuki; Dalton transactions (Cambridge, England : 2003) 46 (2017) 1892–1897; doi:10.1039/c6dt04481f

data_7041778
_publ_section_title
;
 The magnetoresistance effect in a conducting molecular crystal consisting
 of dicyano(phthalocyaninato)manganese(iii).
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1892
_journal_page_last               1897
_journal_paper_doi               10.1039/c6dt04481f
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         '2(C34 H16 Mn N10), C24 H20 P'
_chemical_formula_sum            'C92 H52 Mn2 N20 P'
_chemical_formula_weight         1578.39
_chemical_name_common            'C92 H52 N20 Mn2 P'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-12-27 deposited with the CCDC.
2016-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.7113(11)
_cell_length_b                   21.7113(11)
_cell_length_c                   7.4439(5)
_cell_measurement_reflns_used    24833
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      1.33
_cell_volume                     3508.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'APEX (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    VESTA
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.1087
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4372
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1618
_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.702
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.702
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0206P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                2390
_reflns_number_total             4372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt04481f2.cif
_cod_data_source_block           TPP_MnPc_CN2_2
_cod_depositor_comments          'Adding full bibliography for 7041778.cif.'
_cod_original_sg_symbol_Hall     -p_4bc
_cod_original_sg_symbol_H-M      P_42/n:2
_cod_database_code               7041778