#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/68/1506852.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_1506852
loop_
_publ_author_name
'Nishiumi, Toyohiko'
'Chimoto, Yuya'
'Hagiwara, Yuki'
'Higuchi, Masayoshi'
'Yamamoto, Kimihisa'
_publ_section_title
;
 First Redox Polymer Bearing One-Step Successive Two-Electron-Transfer
 Process Based on Redox Potential Inversion
;
_journal_issue                   7
_journal_name_full               Macromolecules
_journal_page_first              2661
_journal_paper_doi               10.1021/ma035370x
_journal_volume                  37
_journal_year                    2004
_chemical_formula_moiety         'C26 H20 N2 '
_chemical_formula_sum            'C26 H20 N2'
_chemical_formula_weight         360.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Mon Jan 27 16:40:12 2003'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 113.76(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.121(3)
_cell_length_b                   5.579(1)
_cell_length_c                   12.938(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(1)
_cell_measurement_theta_max      13.4
_cell_measurement_theta_min      10.4
_cell_volume                     932.9(3)
_computing_cell_refinement       AFC
_computing_data_collection       AFC
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2367
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.64
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2149
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.0660P)²+0.1504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.168
_reflns_number_gt                1522
_reflns_number_total             2149
_reflns_threshold_expression     I>2Σ(I)
_cod_data_source_file            ma035370xsi20040207_020732.cif
_cod_data_source_block           AQA
_cod_original_cell_volume        932.9(4)
_cod_original_formula_sum        'C26 H20 N2 '
_cod_database_code               1506852
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
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_calc_flag
N(1) N 0.9174(1) 0.3566(3) 0.5957(1) 0.0452(4) Uani 1.00 d
C(1) C 0.8171(1) 0.3507(3) 0.5913(1) 0.0370(4) Uani 1.00 d
C(2) C 0.7839(2) 0.5376(3) 0.6403(2) 0.0504(4) Uani 1.00 d
C(3) C 0.6855(2) 0.5346(4) 0.6381(2) 0.0617(6) Uani 1.00 d
C(4) C 0.6175(2) 0.3504(4) 0.5864(2) 0.0607(5) Uani 1.00 d
C(5) C 0.6502(1) 0.1673(4) 0.5375(2) 0.0554(5) Uani 1.00 d
C(6) C 0.7492(1) 0.1638(3) 0.5398(1) 0.0441(4) Uani 1.00 d
C(7) C 0.9583(1) 0.1766(3) 0.5481(1) 0.0366(3) Uani 1.00 d
C(8) C 1.0266(1) 0.0040(3) 0.6179(1) 0.0372(4) Uani 1.00 d
C(9) C 1.0547(1) -0.0020(3) 0.7373(1) 0.0467(4) Uani 1.00 d
C(10) C 1.1198(1) -0.1721(4) 0.8034(1) 0.0539(5) Uani 1.00 d
C(11) C 1.1610(1) -0.3493(4) 0.7547(2) 0.0534(5) Uani 1.00 d
C(12) C 1.1367(1) -0.3513(3) 0.6417(1) 0.0450(4) Uani 1.00 d
C(13) C 1.0689(1) -0.1752(3) 0.5693(1) 0.0370(4) Uani 1.00 d
H(1) H 0.9646 0.4723 0.6399 0.0734 Uiso 1.00 calc
H(2) H 0.8342 0.6705 0.6839 0.0734 Uiso 1.00 calc
H(3) H 0.6654 0.6688 0.6714 0.0734 Uiso 1.00 calc
H(4) H 0.5417 0.3512 0.5836 0.0734 Uiso 1.00 calc
H(5) H 0.6030 0.0264 0.4976 0.0734 Uiso 1.00 calc
H(6) H 0.7794 0.0172 0.5114 0.0734 Uiso 1.00 calc
H(9) H 1.0223 0.1266 0.7659 0.0734 Uiso 1.00 calc
H(10) H 1.1370 -0.1650 0.8876 0.0734 Uiso 1.00 calc
H(11) H 1.2042 -0.4798 0.8034 0.0734 Uiso 1.00 calc
H(12) H 1.1596 -0.4872 0.6063 0.0734 Uiso 1.00 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, 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
_geom_angle_publ_flag
C(1) N(1) C(7) 123.4(1) . . yes
C(1) N(1) H(1) 120.1 . . no
C(7) N(1) H(1) 115.9 . . no
N(1) C(1) C(2) 119.0(1) . . yes
N(1) C(1) C(6) 122.0(2) . . yes
C(2) C(1) C(6) 118.9(2) . . yes
C(1) C(2) C(3) 120.1(2) . . yes
C(1) C(2) H(2) 120.4 . . no
C(3) C(2) H(2) 119.3 . . no
C(2) C(3) C(4) 121.1(2) . . yes
C(2) C(3) H(3) 117.3 . . no
C(4) C(3) H(3) 121.6 . . no
C(3) C(4) C(5) 118.6(2) . . yes
C(3) C(4) H(4) 120.7 . . no
C(5) C(4) H(4) 120.7 . . no
C(4) C(5) C(6) 121.5(2) . . yes
C(4) C(5) H(5) 122.1 . . no
C(6) C(5) H(5) 116.5 . . no
C(1) C(6) C(5) 119.7(2) . . yes
C(1) C(6) H(6) 116.8 . . no
C(5) C(6) H(6) 123.3 . . no
N(1) C(7) C(8) 120.1(1) . . yes
N(1) C(7) C(13) 119.4(1) . 3_756 yes
C(8) C(7) C(13) 120.5(1) . 3_756 yes
C(7) C(8) C(9) 122.0(2) . . yes
C(7) C(8) C(13) 119.7(1) . . yes
C(9) C(8) C(13) 118.3(1) . . yes
C(8) C(9) C(10) 121.3(2) . . yes
C(8) C(9) H(9) 114.4 . . no
C(10) C(9) H(9) 124.3 . . no
C(9) C(10) C(11) 120.2(2) . . yes
C(9) C(10) H(10) 117.2 . . no
C(11) C(10) H(10) 122.6 . . no
C(10) C(11) C(12) 120.8(2) . . yes
C(10) C(11) H(11) 119.1 . . no
C(12) C(11) H(11) 119.9 . . no
C(11) C(12) C(13) 120.7(2) . . yes
C(11) C(12) H(12) 120.6 . . no
C(13) C(12) H(12) 118.3 . . no
C(7) C(13) C(8) 119.7(1) 3_756 . yes
C(7) C(13) C(12) 121.5(2) 3_756 . yes
C(8) C(13) C(12) 118.7(1) . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N(1) C(1) 1.393(2) . yes
N(1) C(7) 1.418(2) . yes
N(1) H(1) 0.939 . no
C(1) C(2) 1.396(3) . yes
C(1) C(6) 1.391(2) . yes
C(2) C(3) 1.379(3) . yes
C(2) H(2) 1.024 . no
C(3) C(4) 1.381(3) . yes
C(3) H(3) 0.962 . no
C(4) C(5) 1.375(3) . yes
C(4) H(4) 1.057 . no
C(5) C(6) 1.387(3) . yes
C(5) H(5) 1.025 . no
C(6) H(6) 1.055 . no
C(7) C(8) 1.403(2) . yes
C(7) C(13) 1.409(2) 3_756 yes
C(8) C(9) 1.432(2) . yes
C(8) C(13) 1.433(2) . yes
C(9) C(10) 1.358(3) . yes
C(9) H(9) 0.998 . no
C(10) C(11) 1.417(3) . yes
C(10) H(10) 1.017 . no
C(11) C(12) 1.361(3) . yes
C(11) H(11) 0.995 . no
C(12) C(13) 1.428(2) . yes
C(12) H(12) 1.004 . no
