#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/74/7207450.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_7207450
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         'C15 H16 Cu2 I2 N3 S'
_chemical_formula_sum            'C15 H16 Cu2 I2 N3 S'
_chemical_formula_weight         651.28
_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                91.87(3)
_cell_angle_beta                 95.71(3)
_cell_angle_gamma                116.91(3)
_cell_formula_units_Z            2
_cell_length_a                   9.889(2)
_cell_length_b                   10.169(2)
_cell_length_c                   10.898(2)
_cell_measurement_reflns_used    4656
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      3.0635
_cell_volume                     968.7(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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8767
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.491
_exptl_absorpt_correction_T_max  0.4361
_exptl_absorpt_correction_T_min  0.2124
_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    2.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.402
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4346
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0404P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                3355
_reflns_number_total             4346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06312c.txt
_cod_data_source_block           6
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               7207450
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 1.05524(7) 0.15718(7) 0.01866(5) 0.03785(15) Uani 1 1 d .
Cu2 Cu 1.35648(7) 0.00109(7) -0.00347(6) 0.04092(16) Uani 1 1 d .
I1 I 1.17705(3) 0.01409(4) 0.15209(3) 0.03492(10) Uani 1 1 d .
I2 I 1.60934(3) 0.24136(3) -0.00789(3) 0.04025(11) Uani 1 1 d .
N1 N 0.9999(4) 0.2831(4) 0.1354(3) 0.0293(8) Uani 1 1 d .
N2 N 0.8599(4) 0.3109(4) 0.2918(3) 0.0307(8) Uani 1 1 d .
N3 N 1.2220(5) 0.3019(5) -0.0714(4) 0.0376(9) Uani 1 1 d .
S1 S 0.79135(13) 0.03675(13) 0.20498(11) 0.0336(3) Uani 1 1 d .
C1 C 0.8942(5) 0.2318(5) 0.2142(4) 0.0278(9) Uani 1 1 d .
C2 C 1.0701(5) 0.4303(5) 0.1351(4) 0.0352(11) Uani 1 1 d .
H2A H 1.1446 0.4726 0.0816 0.042 Uiso 1 1 calc R
C3 C 1.0393(5) 0.5236(5) 0.2087(4) 0.0378(11) Uani 1 1 d .
H3A H 1.0885 0.6267 0.2041 0.045 Uiso 1 1 calc R
C4 C 0.9320(5) 0.4585(5) 0.2901(4) 0.0328(10) Uani 1 1 d .
C5 C 0.8876(5) 0.5440(5) 0.3772(4) 0.0350(11) Uani 1 1 d .
C6 C 0.9442(6) 0.6968(6) 0.3763(5) 0.0474(13) Uani 1 1 d .
H6A H 1.0126 0.7484 0.3205 0.057 Uiso 1 1 calc R
C7 C 0.8999(7) 0.7719(7) 0.4572(6) 0.0605(18) Uani 1 1 d .
H7A H 0.9385 0.8750 0.4563 0.073 Uiso 1 1 calc R
C8 C 0.7999(8) 0.6987(8) 0.5397(6) 0.0632(19) Uani 1 1 d .
H8A H 0.7705 0.7513 0.5946 0.076 Uiso 1 1 calc R
C9 C 0.7435(8) 0.5485(8) 0.5410(5) 0.0636(18) Uani 1 1 d .
H9A H 0.6744 0.4977 0.5965 0.076 Uiso 1 1 calc R
C10 C 0.7878(7) 0.4713(7) 0.4609(5) 0.0496(14) Uani 1 1 d .
H10A H 0.7497 0.3684 0.4633 0.060 Uiso 1 1 calc R
C11 C 0.6389(7) 0.0099(7) 0.2999(5) 0.0564(14) Uani 1 1 d U
H11A H 0.6078 0.0877 0.2867 0.068 Uiso 1 1 calc R
H11B H 0.5500 -0.0854 0.2721 0.068 Uiso 1 1 calc R
C12 C 0.6834(7) 0.0127(9) 0.4311(6) 0.0679(16) Uani 1 1 d U
H12A H 0.7568 0.1138 0.4639 0.082 Uiso 1 1 calc R
H12B H 0.7331 -0.0510 0.4441 0.082 Uiso 1 1 calc R
C13 C 0.5357(9) -0.0442(11) 0.5032(8) 0.090(2) Uani 1 1 d U
H13A H 0.4624 -0.1445 0.4684 0.134 Uiso 1 1 calc R
H13B H 0.5667 -0.0496 0.5904 0.134 Uiso 1 1 calc R
C15 C 1.3171(6) 0.3738(6) -0.1255(4) 0.0356(11) Uani 1 1 d .
C16 C 1.4376(6) 0.4630(7) -0.1969(5) 0.0480(13) Uani 1 1 d .
H16A H 1.5217 0.4387 -0.1823 0.072 Uiso 1 1 calc R
H16B H 1.4735 0.5671 -0.1720 0.072 Uiso 1 1 calc R
H16C H 1.3983 0.4431 -0.2843 0.072 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'
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'
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'
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 N1 105.95(16) . .
N3 Cu1 I1 106.65(11) . .
N1 Cu1 I1 109.30(10) . .
N3 Cu1 I1 107.13(11) . 2_755
N1 Cu1 I1 112.58(10) . 2_755
I1 Cu1 I1 114.66(3) . 2_755
N3 Cu1 Cu1 122.57(12) . 2_755
N1 Cu1 Cu1 131.44(12) . 2_755
I1 Cu1 Cu1 57.43(3) . 2_755
I1 Cu1 Cu1 57.24(4) 2_755 2_755
S1 Cu2 I2 105.88(5) 2_755 .
S1 Cu2 I1 103.76(4) 2_755 .
I2 Cu2 I1 115.77(4) . .
S1 Cu2 I2 103.27(5) 2_755 2_855
I2 Cu2 I2 114.23(3) . 2_855
I1 Cu2 I2 112.26(4) . 2_855
S1 Cu2 Cu2 117.57(5) 2_755 2_855
I2 Cu2 Cu2 57.92(3) . 2_855
I1 Cu2 Cu2 138.48(4) . 2_855
I2 Cu2 Cu2 56.31(4) 2_855 2_855
Cu2 I1 Cu1 98.09(3) . .
Cu2 I1 Cu1 86.65(3) . 2_755
Cu1 I1 Cu1 65.34(3) . 2_755
Cu2 I2 Cu2 65.77(3) . 2_855
C2 N1 C1 114.3(4) . .
C2 N1 Cu1 119.5(3) . .
C1 N1 Cu1 126.2(3) . .
C1 N2 C4 117.6(4) . .
C15 N3 Cu1 174.5(4) . .
C1 S1 C11 101.5(2) . .
C1 S1 Cu2 98.04(15) . 2_755
C11 S1 Cu2 97.6(2) . 2_755
N2 C1 N1 127.1(4) . .
N2 C1 S1 119.0(3) . .
N1 C1 S1 113.9(3) . .
N1 C2 C3 123.7(4) . .
N1 C2 H2A 118.1 . .
C3 C2 H2A 118.1 . .
C2 C3 C4 117.0(5) . .
C2 C3 H3A 121.5 . .
C4 C3 H3A 121.5 . .
N2 C4 C3 120.2(4) . .
N2 C4 C5 116.0(4) . .
C3 C4 C5 123.7(4) . .
C10 C5 C6 118.7(5) . .
C10 C5 C4 119.9(5) . .
C6 C5 C4 121.4(5) . .
C7 C6 C5 119.8(6) . .
C7 C6 H6A 120.1 . .
C5 C6 H6A 120.1 . .
C6 C7 C8 121.1(6) . .
C6 C7 H7A 119.5 . .
C8 C7 H7A 119.5 . .
C9 C8 C7 119.4(5) . .
C9 C8 H8A 120.3 . .
C7 C8 H8A 120.3 . .
C8 C9 C10 120.3(6) . .
C8 C9 H9A 119.9 . .
C10 C9 H9A 119.9 . .
C9 C10 C5 120.6(6) . .
C9 C10 H10A 119.7 . .
C5 C10 H10A 119.7 . .
C12 C11 S1 113.5(4) . .
C12 C11 H11A 108.9 . .
S1 C11 H11A 108.9 . .
C12 C11 H11B 108.9 . .
S1 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
C11 C12 C13 110.0(5) . .
C11 C12 H12A 109.7 . .
C13 C12 H12A 109.7 . .
C11 C12 H12B 109.7 . .
C13 C12 H12B 109.7 . .
H12A C12 H12B 108.2 . .
C13 C13 C12 113.7(9) 2_656 .
C13 C13 H13A 108.8 2_656 .
C12 C13 H13A 108.8 . .
C13 C13 H13B 108.8 2_656 .
C12 C13 H13B 108.8 . .
H13A C13 H13B 107.7 . .
N3 C15 C16 178.7(5) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 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 2.017(5) .
Cu1 N1 2.056(4) .
Cu1 I1 2.6569(10) .
Cu1 I1 2.6625(14) 2_755
Cu1 Cu1 2.8712(15) 2_755
Cu2 S1 2.4300(16) 2_755
Cu2 I2 2.5934(14) .
Cu2 I1 2.6146(10) .
Cu2 I2 2.6408(8) 2_855
Cu2 Cu2 2.8422(13) 2_855
I1 Cu1 2.6625(14) 2_755
I2 Cu2 2.6408(8) 2_855
N1 C2 1.335(6) .
N1 C1 1.348(6) .
N2 C1 1.317(5) .
N2 C4 1.341(6) .
N3 C15 1.132(6) .
S1 C1 1.766(5) .
S1 C11 1.837(5) .
S1 Cu2 2.4300(16) 2_755
C2 C3 1.377(6) .
C2 H2A 0.9400 .
C3 C4 1.393(7) .
C3 H3A 0.9400 .
C4 C5 1.492(6) .
C5 C10 1.384(8) .
C5 C6 1.393(7) .
C6 C7 1.375(7) .
C6 H6A 0.9400 .
C7 C8 1.376(10) .
C7 H7A 0.9400 .
C8 C9 1.370(9) .
C8 H8A 0.9400 .
C9 C10 1.383(7) .
C9 H9A 0.9400 .
C10 H10A 0.9400 .
C11 C12 1.449(8) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 C13 1.606(9) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 C13 1.371(14) 2_656
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C15 C16 1.450(8) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 H16C 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
_geom_hbond_site_symmetry_A
C2 H2A I2 0.94 3.03 3.836(5) 145.2 2_865
C10 H10A N2 0.94 2.44 2.772(6) 100.9 .
C11 H11A N2 0.98 2.49 2.855(7) 101.6 .
