#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:11:13 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/17/7041778.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7041778
loop_
_publ_author_name
'Matsuda, Masaki'
'Yoshida, Gosuke'
'Yamaura, Jun-Ichi'
'Inabe, Tamotsu'
'Tajima, Hiroyuki'
_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       ω
_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/[σ²(Fo²)+(0.0206P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.5000 0.0000 0.5000 0.02605(12) Uani 1 2 d S
P1 P 0.2500 0.2500 0.7500 0.0301(3) Uani 1 4 d S
N1 N 0.55196(8) 0.04257(8) 0.6745(3) 0.0259(4) Uani 1 1 d .
N2 N 0.57627(8) 0.13559(8) 0.5096(3) 0.0294(4) Uani 1 1 d .
N3 N 0.51173(8) 0.06793(8) 0.3315(3) 0.0262(4) Uani 1 1 d .
N4 N 0.44336(8) 0.03510(8) 0.0917(3) 0.0276(5) Uani 1 1 d .
N5 N 0.37887(11) 0.07011(10) 0.6174(3) 0.0568(7) Uani 1 1 d .
C1 C 0.57164(10) 0.01848(10) 0.8360(3) 0.0273(6) Uani 1 1 d .
C2 C 0.61484(10) 0.06113(10) 0.9186(3) 0.0263(5) Uani 1 1 d .
C3 C 0.64735(11) 0.05824(12) 1.0784(4) 0.0328(6) Uani 1 1 d .
C4 C 0.68436(12) 0.10815(13) 1.1200(4) 0.0396(7) Uani 1 1 d .
C5 C 0.68902(11) 0.15853(12) 1.0058(4) 0.0382(6) Uani 1 1 d .
C6 C 0.65732(11) 0.16055(11) 0.8457(4) 0.0331(6) Uani 1 1 d .
C7 C 0.61994(10) 0.11120(10) 0.8031(3) 0.0267(5) Uani 1 1 d .
C8 C 0.58079(10) 0.09806(10) 0.6493(3) 0.0274(5) Uani 1 1 d .
C9 C 0.54314(10) 0.12140(10) 0.3654(3) 0.0276(5) Uani 1 1 d .
C10 C 0.53351(10) 0.16434(10) 0.2179(3) 0.0273(5) Uani 1 1 d .
C11 C 0.55284(11) 0.22440(11) 0.1904(4) 0.0331(6) Uani 1 1 d .
C12 C 0.53234(11) 0.25382(11) 0.0383(4) 0.0364(7) Uani 1 1 d .
C13 C 0.49457(12) 0.22446(12) -0.0848(4) 0.0376(7) Uani 1 1 d .
C14 C 0.47551(11) 0.16417(12) -0.0597(4) 0.0336(6) Uani 1 1 d .
C15 C 0.49526(10) 0.13492(10) 0.0952(3) 0.0269(5) Uani 1 1 d .
C16 C 0.48163(10) 0.07415(10) 0.1696(3) 0.0274(6) Uani 1 1 d .
C17 C 0.42315(11) 0.04440(10) 0.5832(3) 0.0318(6) Uani 1 1 d .
C18 C 0.18628(10) 0.23403(10) 0.6040(3) 0.0320(6) Uani 1 1 d .
C19 C 0.19188(12) 0.18629(12) 0.4824(4) 0.0442(7) Uani 1 1 d .
C20 C 0.14558(14) 0.17484(13) 0.3602(4) 0.0522(8) Uani 1 1 d .
C21 C 0.09390(14) 0.21137(16) 0.3590(4) 0.0612(9) Uani 1 1 d .
C22 C 0.08845(12) 0.25920(15) 0.4776(4) 0.0590(9) Uani 1 1 d .
C23 C 0.13498(12) 0.27154(12) 0.5995(4) 0.0452(7) Uani 1 1 d .
H1 H 0.6437(9) 0.0245(9) 1.154(3) 0.022(6) Uiso 1 1 d .
H2 H 0.7083(10) 0.1073(10) 1.224(3) 0.038(7) Uiso 1 1 d .
H3 H 0.7119(9) 0.1929(9) 1.037(3) 0.036(7) Uiso 1 1 d .
H4 H 0.6622(10) 0.1927(9) 0.765(3) 0.034(7) Uiso 1 1 d .
H5 H 0.5793(9) 0.2438(10) 0.284(3) 0.040(7) Uiso 1 1 d .
H6 H 0.5439(9) 0.2954(9) 0.024(3) 0.033(7) Uiso 1 1 d .
H7 H 0.4817(9) 0.2465(9) -0.183(3) 0.032(7) Uiso 1 1 d .
H8 H 0.4507(10) 0.1449(10) -0.136(3) 0.036(7) Uiso 1 1 d .
H9 H 0.2275 0.1612 0.4830 0.053 Uiso 1 1 d .
H10 H 0.1492 0.1419 0.2767 0.061 Uiso 1 1 d .
H11 H 0.0618 0.2037 0.2752 0.072 Uiso 1 1 d .
H12 H 0.0523 0.2841 0.4758 0.069 Uiso 1 1 d .
H13 H 0.1316 0.3057 0.6790 0.053 Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N3 Mn1 N3 179.999(1) . 5_656
N3 Mn1 N1 90.32(7) . 5_656
N3 Mn1 N1 89.67(7) 5_656 5_656
N3 Mn1 N1 89.68(7) . .
N3 Mn1 N1 90.32(7) 5_656 .
N1 Mn1 N1 180.0 5_656 .
N3 Mn1 C17 86.81(8) . .
N3 Mn1 C17 93.19(8) 5_656 .
N1 Mn1 C17 87.29(8) 5_656 .
N1 Mn1 C17 92.71(8) . .
N3 Mn1 C17 93.19(8) . 5_656
N3 Mn1 C17 86.82(8) 5_656 5_656
N1 Mn1 C17 92.71(8) 5_656 5_656
N1 Mn1 C17 87.29(8) . 5_656
C17 Mn1 C17 180.0 . 5_656
C18 P1 C18 105.40(16) 8_657 7_567
C18 P1 C18 111.54(8) 8_657 .
C18 P1 C18 111.54(8) 7_567 .
C18 P1 C18 111.54(8) 8_657 2
C18 P1 C18 111.54(8) 7_567 2
C18 P1 C18 105.41(16) . 2
C8 N1 C1 108.12(19) . .
C8 N1 Mn1 126.10(16) . .
C1 N1 Mn1 125.39(15) . .
C8 N2 C9 122.14(19) . .
C9 N3 C16 108.34(19) . .
C9 N3 Mn1 125.90(16) . .
C16 N3 Mn1 125.03(15) . .
C16 N4 C1 122.7(2) . 5_656
N4 C1 N1 127.7(2) 5_656 .
N4 C1 C2 123.2(2) 5_656 .
N1 C1 C2 109.07(19) . .
C3 C2 C7 121.7(2) . .
C3 C2 C1 131.5(2) . .
C7 C2 C1 106.7(2) . .
C4 C3 C2 116.9(2) . .
C3 C4 C5 121.5(3) . .
C6 C5 C4 121.2(2) . .
C5 C6 C7 117.9(2) . .
C6 C7 C2 120.7(2) . .
C6 C7 C8 132.6(2) . .
C2 C7 C8 106.7(2) . .
N2 C8 N1 127.9(2) . .
N2 C8 C7 122.7(2) . .
N1 C8 C7 109.4(2) . .
N2 C9 N3 128.0(2) . .
N2 C9 C10 122.6(2) . .
N3 C9 C10 109.4(2) . .
C11 C10 C15 121.1(2) . .
C11 C10 C9 132.1(2) . .
C15 C10 C9 106.69(19) . .
C12 C11 C10 117.5(2) . .
C11 C12 C13 121.5(2) . .
C12 C13 C14 121.5(3) . .
C15 C14 C13 116.9(2) . .
C14 C15 C10 121.4(2) . .
C14 C15 C16 131.8(2) . .
C10 C15 C16 106.7(2) . .
N4 C16 N3 128.3(2) . .
N4 C16 C15 122.7(2) . .
N3 C16 C15 108.9(2) . .
N5 C17 Mn1 175.1(2) . .
C23 C18 C19 119.8(2) . .
C23 C18 P1 121.6(2) . .
C19 C18 P1 118.30(18) . .
C20 C19 C18 120.2(2) . .
C21 C20 C19 119.7(3) . .
C22 C21 C20 120.3(3) . .
C21 C22 C23 120.5(3) . .
C18 C23 C22 119.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N3 1.9529(18) .
Mn1 N3 1.9530(18) 5_656
Mn1 N1 1.9529(18) 5_656
Mn1 N1 1.9529(18) .
Mn1 C17 2.024(2) .
Mn1 C17 2.024(2) 5_656
P1 C18 1.793(2) 8_657
P1 C18 1.793(2) 7_567
P1 C18 1.793(2) .
P1 C18 1.793(2) 2
N1 C8 1.370(3) .
N1 C1 1.379(3) .
N2 C8 1.325(3) .
N2 C9 1.328(3) .
N3 C9 1.370(3) .
N3 C16 1.377(3) .
N4 C16 1.321(3) .
N4 C1 1.322(3) 5_656
N5 C17 1.140(3) .
C1 N4 1.322(3) 5_656
C1 C2 1.454(3) .
C2 C3 1.385(3) .
C2 C7 1.390(3) .
C3 C4 1.384(3) .
C4 C5 1.389(4) .
C5 C6 1.376(4) .
C6 C7 1.381(3) .
C7 C8 1.454(3) .
C9 C10 1.456(3) .
C10 C11 1.385(3) .
C10 C15 1.390(3) .
C11 C12 1.374(3) .
C12 C13 1.385(3) .
C13 C14 1.385(3) .
C14 C15 1.385(3) .
C15 C16 1.461(3) .
C18 C23 1.380(3) .
C18 C19 1.382(3) .
C19 C20 1.379(3) .
C20 C21 1.374(4) .
C21 C22 1.368(4) .
C22 C23 1.384(4) .
