#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:56:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180405 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/74/7207448.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_7207448
loop_
_publ_author_name
'Yang, Xiao-Juan'
'Li, Hong-Xi'
'Xu, Zhong-Lin'
'Li, Hai-Yan'
'Ren, Zhi-Gang'
'Lang, Jian-Ping'
_publ_section_title
;
 Spacer length-controlled assembly of [CunIn]-based coordination polymers
 from CuI and bis(4-phenylpyrimidine-2-thio)alkane ligands
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1641
_journal_paper_doi               10.1039/c2ce06312c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C14 H14 Cu I N3 S'
_chemical_formula_sum            'C14 H14 Cu I N3 S'
_chemical_formula_weight         446.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.16(3)
_cell_angle_beta                 91.73(3)
_cell_angle_gamma                109.35(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7834(16)
_cell_length_b                   9.768(2)
_cell_length_c                   11.779(2)
_cell_measurement_reflns_used    4012
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      3.1113
_cell_volume                     782.6(4)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku Mercury'
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7422
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.494
_exptl_absorpt_correction_T_max  0.5417
_exptl_absorpt_correction_T_min  0.3354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Corp.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.0419(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0306
_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)+(0.0225P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                2827
_reflns_number_total             3509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06312c.txt
_cod_data_source_block           4
_cod_original_cell_volume        782.5(3)
_cod_database_code               7207448
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.35579(7) 0.53088(6) 0.46503(4) 0.02936(15) Uani 1 1 d .
I1 I 0.30355(4) 0.31510(3) 0.56040(2) 0.02889(12) Uani 1 1 d .
N1 N 0.0965(4) 0.2852(4) 0.0849(2) 0.0222(7) Uani 1 1 d .
N2 N 0.1757(4) 0.4364(4) 0.3007(2) 0.0223(7) Uani 1 1 d .
N3 N 0.2712(5) 0.7055(4) 0.5676(3) 0.0327(8) Uani 1 1 d .
S1 S 0.36883(15) 0.26310(13) 0.21152(8) 0.0343(3) Uani 1 1 d .
C1 C 0.1949(5) 0.3346(4) 0.1943(3) 0.0215(8) Uani 1 1 d .
C2 C 0.0364(5) 0.4852(5) 0.2912(3) 0.0252(9) Uani 1 1 d .
H2A H 0.0142 0.5539 0.3625 0.030 Uiso 1 1 calc R
C3 C -0.0757(5) 0.4401(5) 0.1827(3) 0.0251(9) Uani 1 1 d .
H3A H -0.1740 0.4751 0.1796 0.030 Uiso 1 1 calc R
C4 C -0.0392(5) 0.3409(4) 0.0772(3) 0.0209(8) Uani 1 1 d .
C5 C -0.1440(5) 0.2901(4) -0.0471(3) 0.0224(8) Uani 1 1 d .
C6 C -0.2834(5) 0.3435(5) -0.0654(3) 0.0269(9) Uani 1 1 d .
H6A H -0.3115 0.4144 0.0015 0.032 Uiso 1 1 calc R
C7 C -0.3811(6) 0.2925(5) -0.1817(3) 0.0312(10) Uani 1 1 d .
H7A H -0.4745 0.3297 -0.1934 0.037 Uiso 1 1 calc R
C8 C -0.3418(6) 0.1876(5) -0.2804(3) 0.0354(10) Uani 1 1 d .
H8A H -0.4090 0.1526 -0.3591 0.042 Uiso 1 1 calc R
C9 C -0.2038(6) 0.1343(5) -0.2631(3) 0.0369(11) Uani 1 1 d .
H9A H -0.1772 0.0625 -0.3303 0.044 Uiso 1 1 calc R
C10 C -0.1040(6) 0.1858(5) -0.1476(3) 0.0301(10) Uani 1 1 d .
H10A H -0.0087 0.1501 -0.1369 0.036 Uiso 1 1 calc R
C11 C 0.3498(5) 0.1261(5) 0.0578(3) 0.0235(9) Uani 1 1 d .
H11A H 0.2265 0.0441 0.0311 0.028 Uiso 1 1 calc R
H11B H 0.3716 0.1800 0.0003 0.028 Uiso 1 1 calc R
C12 C 0.4967(5) 0.0551(4) 0.0632(3) 0.0220(8) Uani 1 1 d .
H12A H 0.6177 0.1394 0.0967 0.026 Uiso 1 1 calc R
H12B H 0.4695 -0.0024 0.1181 0.026 Uiso 1 1 calc R
C13 C 0.2206(6) 0.8027(5) 0.6175(3) 0.0298(10) Uani 1 1 d .
C14 C 0.1555(7) 0.9269(6) 0.6826(4) 0.0462(13) Uani 1 1 d .
H14A H 0.0217 0.8875 0.6660 0.069 Uiso 1 1 calc R
H14B H 0.2046 1.0133 0.6553 0.069 Uiso 1 1 calc R
H14C H 0.1968 0.9630 0.7699 0.069 Uiso 1 1 calc R
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'
S S 0.1246 0.1234 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N3 Cu1 N2 101.73(12) . .
N3 Cu1 I1 111.18(10) . .
N2 Cu1 I1 109.05(10) . .
N3 Cu1 I1 103.44(11) . 2_666
N2 Cu1 I1 110.80(10) . 2_666
I1 Cu1 I1 119.16(3) . 2_666
N3 Cu1 Cu1 125.84(10) . 2_666
N2 Cu1 Cu1 132.31(8) . 2_666
I1 Cu1 Cu1 60.05(3) . 2_666
I1 Cu1 Cu1 59.10(3) 2_666 2_666
Cu1 I1 Cu1 60.84(3) . 2_666
C1 N1 C4 117.2(3) . .
C2 N2 C1 114.5(3) . .
C2 N2 Cu1 120.3(2) . .
C1 N2 Cu1 125.0(2) . .
C13 N3 Cu1 175.6(3) . .
C1 S1 C11 102.14(16) . .
N1 C1 N2 127.1(3) . .
N1 C1 S1 119.5(3) . .
N2 C1 S1 113.4(2) . .
N2 C2 C3 123.3(3) . .
N2 C2 H2A 118.3 . .
C3 C2 H2A 118.3 . .
C2 C3 C4 117.8(3) . .
C2 C3 H3A 121.1 . .
C4 C3 H3A 121.1 . .
N1 C4 C3 120.0(3) . .
N1 C4 C5 116.8(3) . .
C3 C4 C5 123.2(3) . .
C6 C5 C10 118.9(3) . .
C6 C5 C4 121.4(3) . .
C10 C5 C4 119.8(3) . .
C7 C6 C5 120.3(3) . .
C7 C6 H6A 119.8 . .
C5 C6 H6A 119.8 . .
C8 C7 C6 120.3(4) . .
C8 C7 H7A 119.8 . .
C6 C7 H7A 119.8 . .
C9 C8 C7 119.7(3) . .
C9 C8 H8A 120.1 . .
C7 C8 H8A 120.1 . .
C8 C9 C10 120.4(4) . .
C8 C9 H9A 119.8 . .
C10 C9 H9A 119.8 . .
C9 C10 C5 120.3(4) . .
C9 C10 H10A 119.8 . .
C5 C10 H10A 119.8 . .
C12 C11 S1 106.3(2) . .
C12 C11 H11A 110.5 . .
S1 C11 H11A 110.5 . .
C12 C11 H11B 110.5 . .
S1 C11 H11B 110.5 . .
H11A C11 H11B 108.7 . .
C12 C12 C11 111.4(3) 2_655 .
C12 C12 H12A 109.3 2_655 .
C11 C12 H12A 109.3 . .
C12 C12 H12B 109.3 2_655 .
C11 C12 H12B 109.3 . .
H12A C12 H12B 108.0 . .
N3 C13 C14 179.4(5) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 2.043(3) .
Cu1 N2 2.077(3) .
Cu1 I1 2.6384(9) .
Cu1 I1 2.6642(11) 2_666
Cu1 Cu1 2.6851(11) 2_666
I1 Cu1 2.6642(11) 2_666
N1 C1 1.322(4) .
N1 C4 1.352(4) .
N2 C2 1.337(4) .
N2 C1 1.353(4) .
N3 C13 1.131(5) .
S1 C1 1.752(3) .
S1 C11 1.809(3) .
C2 C3 1.370(5) .
C2 H2A 0.9400 .
C3 C4 1.392(5) .
C3 H3A 0.9400 .
C4 C5 1.488(5) .
C5 C6 1.391(5) .
C5 C10 1.391(5) .
C6 C7 1.385(5) .
C6 H6A 0.9400 .
C7 C8 1.379(5) .
C7 H7A 0.9400 .
C8 C9 1.378(6) .
C8 H8A 0.9400 .
C9 C10 1.384(5) .
C9 H9A 0.9400 .
C10 H10A 0.9400 .
C11 C12 1.530(5) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 C12 1.521(6) 2_655
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 C14 1.451(6) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 H14C 0.9700 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C10 H10A N1 0.94 2.45 2.789(5) 101.0
