#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/77/2227752.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_2227752
loop_
_publ_author_name
'Yang, Yisheng'
'Chai, Wenxiang'
'Song, Li'
'Shu, Kangying'
_publ_section_title
;
 catena-Poly[[(1,10-phenanthroline-κ²N,N')copper(I)]-μ₂-iodido]
;
_journal_coeditor_code           KP2280
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1486
_journal_paper_doi               10.1107/S1600536810043205
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu I (C12 H8 N2)]'
_chemical_formula_moiety         'C12 H8 Cu I N2'
_chemical_formula_sum            'C12 H8 Cu I N2'
_chemical_formula_weight         370.64
_chemical_name_systematic
;
catena-Poly[[(1,10-phenanthroline-κ²N,N')copper(I)]-
μ₂-iodido]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.1664(5)
_cell_length_b                   10.4621(11)
_cell_length_c                   25.518(4)
_cell_measurement_reflns_used    2969
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.1038
_cell_volume                     1112.3(2)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            8582
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    4.708
_exptl_absorpt_correction_T_max  0.7987
_exptl_absorpt_correction_T_min  0.2896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.535
_refine_ls_abs_structure_details 'Flack (1983), 1020 Friedel pairs?'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0277
_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)+(0.0192P)²+0.4704P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0558
_reflns_number_gt                2380
_reflns_number_total             2567
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2280.cif
_cod_data_source_block           I
_cod_database_code               2227752
_cod_database_fobs_code          2227752
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I1 0.66039(6) 0.42090(2) 0.117804(11) 0.03947(8) Uani d . 1 . .
Cu Cu1 0.16241(14) 0.27290(4) 0.12007(2) 0.03758(12) Uani d . 1 . .
N N1 0.3102(9) 0.1092(3) 0.07823(11) 0.0338(7) Uani d . 1 . .
N N2 -0.0053(9) 0.1283(3) 0.17018(13) 0.0341(7) Uani d . 1 . .
C C5 0.2334(9) -0.0008(4) 0.10317(14) 0.0315(9) Uani d . 1 . .
C C12 -0.1751(12) 0.1378(4) 0.21386(15) 0.0436(10) Uani d . 1 . .
H H12 -0.2174 0.2191 0.2269 0.052 Uiso calc R 1 . .
C C9 0.0515(10) 0.0084(4) 0.15161(15) 0.0315(9) Uani d . 1 . .
C C4 0.3219(12) -0.1225(4) 0.08441(16) 0.0420(10) Uani d . 1 . .
C C1 0.4834(11) 0.1005(5) 0.03491(16) 0.0448(11) Uani d . 1 . .
H H1 0.5378 0.1752 0.0173 0.054 Uiso calc R 1 . .
C C8 -0.0525(10) -0.1027(4) 0.17715(17) 0.0419(11) Uani d . 1 . .
C C10 -0.2305(11) -0.0865(5) 0.22338(17) 0.0536(12) Uani d . 1 . .
H H10 -0.3048 -0.1575 0.2417 0.064 Uiso calc R 1 . .
C C6 0.2110(14) -0.2340(4) 0.1123(2) 0.0557(14) Uani d . 1 . .
H H6 0.2677 -0.3146 0.1000 0.067 Uiso calc R 1 . .
C C11 -0.2940(12) 0.0332(5) 0.24137(17) 0.0532(12) Uani d . 1 . .
H H11 -0.4150 0.0450 0.2716 0.064 Uiso calc R 1 . .
C C3 0.5059(13) -0.1268(5) 0.03889(19) 0.0519(13) Uani d . 1 . .
H H3 0.5720 -0.2050 0.0254 0.062 Uiso calc R 1 . .
C C7 0.0286(14) -0.2250(4) 0.1555(2) 0.0546(14) Uani d . 1 . .
H H7 -0.0462 -0.2990 0.1715 0.065 Uiso calc R 1 . .
C C2 0.5884(12) -0.0168(5) 0.01436(18) 0.0546(14) Uani d . 1 . .
H H2 0.7135 -0.0189 -0.0158 0.066 Uiso calc R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cu1 I1 Cu1 . 1_655 106.715(18) ?
N2 Cu1 N1 . . 79.66(13) ?
N2 Cu1 I1 . . 135.30(10) ?
N1 Cu1 I1 . . 103.90(10) ?
N2 Cu1 I1 . 1_455 100.05(10) ?
N1 Cu1 I1 . 1_455 134.92(10) ?
I1 Cu1 I1 . 1_455 106.715(18) ?
C1 N1 C5 . . 117.6(3) ?
C1 N1 Cu1 . . 129.6(3) ?
C5 N1 Cu1 . . 112.6(2) ?
C12 N2 C9 . . 117.1(3) ?
C12 N2 Cu1 . . 129.5(3) ?
C9 N2 Cu1 . . 113.2(3) ?
N1 C5 C4 . . 123.2(3) ?
N1 C5 C9 . . 117.8(3) ?
C4 C5 C9 . . 119.1(4) ?
N2 C12 C11 . . 123.8(4) ?
N2 C12 H12 . . 118.1 ?
C11 C12 H12 . . 118.1 ?
N2 C9 C8 . . 123.3(4) ?
N2 C9 C5 . . 116.6(3) ?
C8 C9 C5 . . 120.1(4) ?
C3 C4 C5 . . 117.1(4) ?
C3 C4 C6 . . 124.2(4) ?
C5 C4 C6 . . 118.6(4) ?
N1 C1 C2 . . 122.9(4) ?
N1 C1 H1 . . 118.6 ?
C2 C1 H1 . . 118.6 ?
C9 C8 C10 . . 117.0(4) ?
C9 C8 C7 . . 119.2(4) ?
C10 C8 C7 . . 123.8(4) ?
C11 C10 C8 . . 119.8(4) ?
C11 C10 H10 . . 120.1 ?
C8 C10 H10 . . 120.1 ?
C7 C6 C4 . . 122.0(4) ?
C7 C6 H6 . . 119.0 ?
C4 C6 H6 . . 119.0 ?
C10 C11 C12 . . 119.0(4) ?
C10 C11 H11 . . 120.5 ?
C12 C11 H11 . . 120.5 ?
C2 C3 C4 . . 119.9(4) ?
C2 C3 H3 . . 120.1 ?
C4 C3 H3 . . 120.1 ?
C6 C7 C8 . . 120.9(4) ?
C6 C7 H7 . . 119.6 ?
C8 C7 H7 . . 119.6 ?
C3 C2 C1 . . 119.4(4) ?
C3 C2 H2 . . 120.3 ?
C1 C2 H2 . . 120.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Cu1 . 2.5895(6) y
I1 Cu1 1_655 2.6030(6) y
Cu1 N2 . 2.100(3) y
Cu1 N1 . 2.110(3) y
Cu1 I1 1_455 2.6030(6) ?
N1 C1 . 1.323(5) ?
N1 C5 . 1.354(5) ?
N2 C12 . 1.324(5) ?
N2 C9 . 1.361(5) ?
C5 C4 . 1.409(5) ?
C5 C9 . 1.453(5) ?
C12 C11 . 1.391(6) ?
C12 H12 . 0.9300 ?
C9 C8 . 1.402(5) ?
C4 C3 . 1.392(7) ?
C4 C6 . 1.443(6) ?
C1 C2 . 1.404(6) ?
C1 H1 . 0.9300 ?
C8 C10 . 1.404(6) ?
C8 C7 . 1.434(6) ?
C10 C11 . 1.360(7) ?
C10 H10 . 0.9300 ?
C6 C7 . 1.341(7) ?
C6 H6 . 0.9300 ?
C11 H11 . 0.9300 ?
C3 C2 . 1.355(7) ?
C3 H3 . 0.9300 ?
C7 H7 . 0.9300 ?
C2 H2 . 0.9300 ?
