#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/85/2018552.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2018552
loop_
_publ_author_name
'Wan, Li-Min'
'Yang, Zhou'
'Zheng, Ai-Xia'
'Ren, Zhi-Gang'
'Lang, Jian-Ping'
_publ_section_title
;
 Two [Cu₂I₂]-based coordination polymers of
 1,3-bis(pyridin-4-yl)propane
;
_journal_coeditor_code           YF3014
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m181
_journal_page_last               m184
_journal_paper_doi               10.1107/S0108270112025577
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 I2 (C13 H14 N2)2] , C6 H4 I2'
_chemical_formula_moiety         'C26 H28 Cu2 I2 N4, C6 H4 I2'
_chemical_formula_sum            'C32 H32 Cu2 I4 N4'
_chemical_formula_weight         1107.30
_chemical_name_systematic
;
catena-poly[[[di-μ-iodido-dicopper(I)]-
bis[μ-1,3-bis(pyridin-4-yl)propane-κ²N:N']]
1,4-diiodobenzene monosolvate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.700(4)
_cell_length_b                   14.604(3)
_cell_length_c                   13.757(3)
_cell_measurement_reflns_used    6485
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.1436
_cell_volume                     3351.5(14)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn 724+ 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     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15742
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.983
_exptl_absorpt_correction_T_max  0.2533
_exptl_absorpt_correction_T_min  0.1739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.835
_refine_diff_density_min         -1.671
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0316
_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)+(0.0428P)²+11.4239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                2902
_reflns_number_total             3058
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            yf3014.cif
_cod_data_source_block           II
_cod_original_cell_volume        3351.4(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018552
_cod_database_fobs_code          2018552
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
Cu Cu1 0.10953(3) 0.86540(4) 0.29705(4) 0.03457(16) Uani d . 1 1
I I1 0.0000 0.72585(3) 0.2500 0.02780(12) Uani d S 1 2
I I2 0.0000 1.00533(2) 0.2500 0.02788(12) Uani d S 1 2
I I3 0.02316(2) 0.34964(2) 0.00902(2) 0.04574(12) Uani d . 1 1
N N1 0.1660(2) 0.8730(2) 0.4512(3) 0.0287(8) Uani d . 1 1
C C1 0.2453(3) 0.8665(4) 0.4956(4) 0.0512(14) Uani d . 1 1
H H1 0.2764 0.8571 0.4529 0.061 Uiso calc R 1 1
C C2 0.2843(3) 0.8727(4) 0.6002(4) 0.0500(14) Uani d . 1 1
H H2 0.3405 0.8680 0.6265 0.060 Uiso calc R 1 1
C C3 0.2421(2) 0.8856(3) 0.6666(3) 0.0260(8) Uani d . 1 1
C C4 0.1604(3) 0.8928(4) 0.6214(4) 0.0413(11) Uani d . 1 1
H H4 0.1280 0.9017 0.6626 0.050 Uiso calc R 1 1
C C5 0.1258(3) 0.8870(4) 0.5160(3) 0.0431(12) Uani d . 1 1
H H5 0.0699 0.8934 0.4878 0.052 Uiso calc R 1 1
C C6 0.2859(3) 0.8911(3) 0.7811(3) 0.0311(9) Uani d . 1 1
H H6A 0.3175 0.9477 0.7953 0.037 Uiso calc R 1 1
H H6B 0.3235 0.8398 0.8009 0.037 Uiso calc R 1 1
C C7 0.2335(3) 0.8896(3) 0.8497(3) 0.0290(9) Uani d . 1 1
H H7A 0.2004 0.9449 0.8376 0.035 Uiso calc R 1 1
H H7B 0.1977 0.8364 0.8321 0.035 Uiso calc R 1 1
C C8 0.2856(3) 0.8847(3) 0.9629(3) 0.0307(9) Uani d . 1 1
H H8A 0.3211 0.8315 0.9722 0.037 Uiso calc R 1 1
H H8B 0.3196 0.9394 0.9794 0.037 Uiso calc R 1 1
C C14 0.0102(3) 0.3565(3) 0.1554(3) 0.0328(10) Uani d . 1 1
C C15 0.0055(3) 0.4391(3) 0.2027(3) 0.0361(10) Uani d . 1 1
H H15 0.0096 0.4948 0.1705 0.043 Uiso calc R 1 1
C C16 0.0053(3) 0.2745(3) 0.2030(4) 0.0386(10) Uani d . 1 1
H H16 0.0093 0.2188 0.1708 0.046 Uiso calc R 1 1
C C9 0.2412(3) 0.8776(3) 1.0401(3) 0.0269(9) Uani d . 1 1
C C10 0.1592(3) 0.8817(4) 1.0146(3) 0.0392(11) Uani d . 1 1
H H10 0.1266 0.8886 0.9454 0.047 Uiso calc R 1 1
C C13 0.2845(3) 0.8666(3) 1.1438(4) 0.0384(11) Uani d . 1 1
H H13 0.3407 0.8633 1.1655 0.046 Uiso calc R 1 1
C C11 0.1250(3) 0.8755(4) 1.0911(4) 0.0460(13) Uani d . 1 1
H H11 0.0689 0.8787 1.0714 0.055 Uiso calc R 1 1
N N2 0.1666(2) 0.8653(2) 1.1913(3) 0.0282(8) Uani d . 1 1
C C12 0.2460(3) 0.8606(3) 1.2149(3) 0.0357(11) Uani d . 1 1
H H12 0.2773 0.8526 1.2845 0.043 Uiso calc R 1 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
N1 Cu1 N2 . 1_554 124.21(15) yes
N1 Cu1 I1 . . 110.57(10) yes
N2 Cu1 I1 1_554 . 108.22(10) yes
N1 Cu1 I2 . . 105.60(10) yes
N2 Cu1 I2 1_554 . 108.25(10) yes
I1 Cu1 I2 . . 96.32(3) yes
Cu1 I1 Cu1 . 2 83.76(3) yes
Cu1 I2 Cu1 2 . 83.60(3) yes
C5 N1 C1 . . 114.9(4) no
C5 N1 Cu1 . . 121.6(3) no
C1 N1 Cu1 . . 123.4(3) no
N1 C1 C2 . . 123.9(4) no
N1 C1 H1 . . 118.1 no
C2 C1 H1 . . 118.1 no
C3 C2 C1 . . 120.7(4) no
C3 C2 H2 . . 119.6 no
C1 C2 H2 . . 119.6 no
C2 C3 C4 . . 115.8(4) no
C2 C3 C6 . . 119.9(4) no
C4 C3 C6 . . 124.4(4) no
C3 C4 C5 . . 120.1(4) no
C3 C4 H4 . . 119.9 no
C5 C4 H4 . . 119.9 no
N1 C5 C4 . . 124.6(4) no
N1 C5 H5 . . 117.7 no
C4 C5 H5 . . 117.7 no
C3 C6 C7 . . 116.0(3) no
C3 C6 H6A . . 108.3 no
C7 C6 H6A . . 108.3 no
C3 C6 H6B . . 108.3 no
C7 C6 H6B . . 108.3 no
H6A C6 H6B . . 107.4 no
C8 C7 C6 . . 110.3(3) no
C8 C7 H7A . . 109.6 no
C6 C7 H7A . . 109.6 no
C8 C7 H7B . . 109.6 no
C6 C7 H7B . . 109.6 no
H7A C7 H7B . . 108.1 no
C9 C8 C7 . . 116.1(4) no
C9 C8 H8A . . 108.3 no
C7 C8 H8A . . 108.3 no
C9 C8 H8B . . 108.3 no
C7 C8 H8B . . 108.3 no
H8A C8 H8B . . 107.4 no
C16 C14 C15 . . 120.6(4) no
C16 C14 I3 . . 117.2(3) no
C15 C14 I3 . . 122.3(3) no
C15 C15 C14 2 . 119.5(3) no
C15 C15 H15 2 . 120.2 no
C14 C15 H15 . . 120.2 no
C16 C16 C14 2 . 119.9(3) no
C16 C16 H16 2 . 120.0 no
C14 C16 H16 . . 120.0 no
C10 C9 C13 . . 116.2(4) no
C10 C9 C8 . . 124.5(4) no
C13 C9 C8 . . 119.3(4) no
C9 C10 C11 . . 119.8(4) no
C9 C10 H10 . . 120.1 no
C11 C10 H10 . . 120.1 no
C12 C13 C9 . . 120.5(4) no
C12 C13 H13 . . 119.8 no
C9 C13 H13 . . 119.8 no
N2 C11 C10 . . 124.3(4) no
N2 C11 H11 . . 117.9 no
C10 C11 H11 . . 117.9 no
C12 N2 C11 . . 115.4(4) no
C12 N2 Cu1 . 1_556 124.1(3) no
C11 N2 Cu1 . 1_556 120.4(3) no
N2 C12 C13 . . 123.9(4) no
N2 C12 H12 . . 118.0 no
C13 C12 H12 . . 118.0 no
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
Cu1 N1 . 2.023(4) yes
Cu1 N2 1_554 2.030(4) yes
Cu1 I1 . 2.7371(8) yes
Cu1 I2 . 2.7412(8) yes
I1 Cu1 2 2.7371(8) yes
I2 Cu1 2 2.7412(8) yes
I3 C14 . 2.103(4) no
N1 C5 . 1.328(6) no
N1 C1 . 1.335(6) no
C1 C2 . 1.375(7) no
C1 H1 . 0.9400 no
C2 C3 . 1.373(6) no
C2 H2 . 0.9400 no
C3 C4 . 1.374(6) no
C3 C6 . 1.507(6) no
C4 C5 . 1.376(6) no
C4 H4 . 0.9400 no
C5 H5 . 0.9400 no
C6 C7 . 1.528(6) no
C6 H6A . 0.9800 no
C6 H6B . 0.9800 no
C7 C8 . 1.524(5) no
C7 H7A . 0.9800 no
C7 H7B . 0.9800 no
C8 C9 . 1.521(6) no
C8 H8A . 0.9800 no
C8 H8B . 0.9800 no
C14 C16 . 1.381(6) no
C14 C15 . 1.387(6) no
C15 C15 2 1.378(9) no
C15 H15 . 0.9400 no
C16 C16 2 1.368(9) no
C16 H16 . 0.9400 no
C9 C10 . 1.376(6) no
C9 C13 . 1.384(6) no
C10 C11 . 1.381(7) no
C10 H10 . 0.9400 no
C13 C12 . 1.369(6) no
C13 H13 . 0.9400 no
C11 N2 . 1.336(6) no
C11 H11 . 0.9400 no
N2 C12 . 1.334(6) no
N2 Cu1 1_556 2.030(4) no
C12 H12 . 0.9400 no
