#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:42:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180481 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/50/7215041.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_7215041
loop_
_publ_author_name
'Fang, Zhenlan'
'Yang, Wenbin'
'He, Jiangang'
'Ding, Kaining'
'Wu, Xiaoyuan'
'Zhang, Qisheng'
'Yu, Rongmin'
'Lu, Canzhong'
_publ_section_title
;
 Solvothermal synthesis of two new coordination polymers: in situ
 heterocycle conversion and N-alkylation, network topologies and
 luminescence properties
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              4794
_journal_paper_doi               10.1039/c2ce06747a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C16 H18 Cu4 I5 N5'
_chemical_formula_weight         1169.01
_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                96.342(10)
_cell_angle_beta                 105.741(6)
_cell_angle_gamma                104.400(4)
_cell_formula_units_Z            2
_cell_length_a                   10.366(9)
_cell_length_b                   11.154(9)
_cell_length_c                   12.483(10)
_cell_measurement_reflns_used    2846
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4449
_cell_measurement_theta_min      2.2907
_cell_volume                     1320.8(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7985
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    9.034
_exptl_absorpt_correction_T_max  0.338
_exptl_absorpt_correction_T_min  0.239
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.939
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.309
_refine_diff_density_min         -1.564
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0882P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1462
_reflns_number_gt                3189
_reflns_number_total             4442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06747a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1320.9(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7215041
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 -0.08290(19) 0.71419(16) -0.16716(19) 0.0766(6) Uani 1 1 d .
Cu2 Cu 0.0694(2) 0.49373(16) 0.10717(16) 0.0719(5) Uani 1 1 d .
Cu3 Cu -0.10165(15) 0.19237(14) 0.26614(15) 0.0588(4) Uani 1 1 d .
Cu4 Cu -0.10449(15) -0.00639(14) 0.41593(13) 0.0566(4) Uani 1 1 d .
I1 I 0.06878(8) 0.71381(7) 0.06371(6) 0.0436(2) Uani 1 1 d .
I2 I 0.32254(8) 0.45450(8) 0.19846(7) 0.0573(3) Uani 1 1 d .
I3 I -0.04042(7) 0.43278(6) 0.28403(6) 0.0422(2) Uani 1 1 d .
I4 I 0.05738(8) 0.06470(7) 0.21418(7) 0.0463(2) Uani 1 1 d .
I5 I 0.03001(8) 0.20651(7) 0.55606(7) 0.0494(2) Uani 1 1 d .
N1 N -0.5167(9) -0.0049(8) 0.2473(7) 0.038(2) Uani 1 1 d .
N2 N -0.3002(8) 0.0760(8) 0.2609(7) 0.0392(15) Uani 1 1 d .
N3 N -0.2958(8) 0.0083(8) 0.3286(7) 0.0392(15) Uani 1 1 d .
N4 N -0.5875(10) -0.2821(9) 0.5315(8) 0.045(2) Uani 1 1 d .
N5 N -0.5956(11) 0.2342(8) -0.0745(7) 0.048(2) Uani 1 1 d .
C1 C -0.6687(15) -0.5007(12) 0.5540(11) 0.074(4) Uani 1 1 d .
H1A H -0.7056 -0.5543 0.6023 0.111 Uiso 1 1 calc R
H1B H -0.5792 -0.5128 0.5510 0.111 Uiso 1 1 calc R
H1C H -0.7356 -0.5236 0.4773 0.111 Uiso 1 1 calc R
C2 C -0.6475(16) -0.3691(12) 0.6003(11) 0.066(4) Uani 1 1 d .
H2A H -0.5833 -0.3475 0.6791 0.079 Uiso 1 1 calc R
H2B H -0.7383 -0.3571 0.6026 0.079 Uiso 1 1 calc R
C3 C -0.6731(13) -0.2598(11) 0.4391(10) 0.055(3) Uani 1 1 d .
H3A H -0.7710 -0.2987 0.4194 0.066 Uiso 1 1 calc R
C4 C -0.6234(12) -0.1822(11) 0.3719(10) 0.051(3) Uani 1 1 d .
H4A H -0.6860 -0.1672 0.3071 0.061 Uiso 1 1 calc R
C5 C -0.4782(11) -0.1255(10) 0.4008(9) 0.040(2) Uani 1 1 d .
C6 C -0.3890(12) -0.1524(11) 0.4956(9) 0.047(3) Uani 1 1 d .
H6A H -0.2902 -0.1192 0.5144 0.056 Uiso 1 1 calc R
C7 C -0.4470(13) -0.2279(10) 0.5609(10) 0.051(3) Uani 1 1 d .
H7A H -0.3875 -0.2423 0.6278 0.061 Uiso 1 1 calc R
C8 C -0.4266(10) -0.0409(9) 0.3266(8) 0.034(2) Uani 1 1 d .
C9 C -0.4284(10) 0.0726(9) 0.2046(8) 0.032(2) Uani 1 1 d .
C10 C -0.4859(10) 0.1312(9) 0.1071(9) 0.037(2) Uani 1 1 d .
C11 C -0.6291(13) 0.1123(10) 0.0681(10) 0.048(3) Uani 1 1 d .
H11A H -0.6897 0.0626 0.1019 0.057 Uiso 1 1 calc R
C12 C -0.6827(14) 0.1682(11) -0.0225(11) 0.057(3) Uani 1 1 d .
H12A H -0.7801 0.1602 -0.0479 0.069 Uiso 1 1 calc R
C13 C -0.4574(11) 0.2513(10) -0.0355(10) 0.047(3) Uani 1 1 d .
H13A H -0.3980 0.2993 -0.0712 0.057 Uiso 1 1 calc R
C14 C -0.4003(11) 0.2025(11) 0.0527(10) 0.048(3) Uani 1 1 d .
H14A H -0.3019 0.2160 0.0784 0.057 Uiso 1 1 calc R
C15 C -0.6564(17) 0.2941(12) -0.1697(11) 0.073(4) Uani 1 1 d .
H15A H -0.5936 0.3069 -0.2173 0.087 Uiso 1 1 calc R
H15B H -0.7478 0.2355 -0.2175 0.087 Uiso 1 1 calc R
C16 C -0.6770(14) 0.4157(13) -0.1326(10) 0.063(4) Uani 1 1 d .
H16A H -0.7161 0.4496 -0.1992 0.095 Uiso 1 1 calc R
H16B H -0.5868 0.4749 -0.0863 0.095 Uiso 1 1 calc R
H16C H -0.7418 0.4036 -0.0877 0.095 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'
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
Cu2 Cu1 I4 171.58(10) 2_565 2_565
Cu2 Cu1 Cu3 114.47(9) 2_565 2_565
I4 Cu1 Cu3 59.98(5) 2_565 2_565
Cu2 Cu1 I2 63.82(7) 2_565 2_565
I4 Cu1 I2 124.52(8) 2_565 2_565
Cu3 Cu1 I2 143.89(10) 2_565 2_565
Cu2 Cu1 I3 63.14(8) 2_565 2_565
I4 Cu1 I3 113.83(8) 2_565 2_565
Cu3 Cu1 I3 56.14(7) 2_565 2_565
I2 Cu1 I3 99.01(9) 2_565 2_565
Cu2 Cu1 I1 60.52(6) 2_565 .
I4 Cu1 I1 113.85(8) 2_565 .
Cu3 Cu1 I1 107.45(9) 2_565 .
I2 Cu1 I1 102.10(7) 2_565 .
I3 Cu1 I1 99.90(8) 2_565 .
Cu1 Cu2 I1 175.11(10) 2_565 .
Cu1 Cu2 Cu2 122.21(12) 2_565 2_565
I1 Cu2 Cu2 62.68(6) . 2_565
Cu1 Cu2 I2 59.48(6) 2_565 .
I1 Cu2 I2 117.68(8) . .
Cu2 Cu2 I2 131.87(12) 2_565 .
Cu1 Cu2 I1 65.98(9) 2_565 2_565
I1 Cu2 I1 118.90(8) . 2_565
Cu2 Cu2 I1 56.23(8) 2_565 2_565
I2 Cu2 I1 102.89(7) . 2_565
Cu1 Cu2 I3 63.38(6) 2_565 .
I1 Cu2 I3 114.16(7) . .
Cu2 Cu2 I3 128.62(13) 2_565 .
I2 Cu2 I3 96.59(7) . .
I1 Cu2 I3 103.42(8) 2_565 .
N2 Cu3 I3 123.9(2) . .
N2 Cu3 I4 112.9(2) . .
I3 Cu3 I4 122.30(7) . .
N2 Cu3 Cu1 151.6(3) . 2_565
I3 Cu3 Cu1 66.02(6) . 2_565
I4 Cu3 Cu1 59.00(7) . 2_565
N2 Cu3 Cu4 62.8(2) . .
I3 Cu3 Cu4 139.91(8) . .
I4 Cu3 Cu4 74.69(7) . .
Cu1 Cu3 Cu4 129.78(8) 2_565 .
N3 Cu4 Cu4 158.7(3) . 2_556
N3 Cu4 I5 128.6(2) . 2_556
Cu4 Cu4 I5 61.25(6) 2_556 2_556
N3 Cu4 I5 107.1(2) . .
Cu4 Cu4 I5 59.94(7) 2_556 .
I5 Cu4 I5 121.19(7) 2_556 .
N3 Cu4 Cu3 64.0(3) . .
Cu4 Cu4 Cu3 122.34(10) 2_556 .
I5 Cu4 Cu3 141.67(8) 2_556 .
I5 Cu4 Cu3 75.37(8) . .
Cu2 I1 Cu2 61.10(8) . 2_565
Cu2 I1 Cu1 114.59(6) . .
Cu2 I1 Cu1 53.49(6) 2_565 .
Cu1 I2 Cu2 56.69(8) 2_565 .
Cu3 I3 Cu2 107.16(6) . .
Cu3 I3 Cu1 57.85(6) . 2_565
Cu2 I3 Cu1 53.49(6) . 2_565
Cu1 I4 Cu3 61.01(6) 2_565 .
Cu4 I5 Cu4 58.81(7) 2_556 .
C8 N1 C9 101.4(8) . .
N3 N2 C9 113.1(9) . .
N3 N2 Cu3 114.4(6) . .
C9 N2 Cu3 132.0(7) . .
N2 N3 C8 106.3(8) . .
N2 N3 Cu4 118.1(7) . .
C8 N3 Cu4 135.6(8) . .
C3 N4 C7 120.0(10) . .
C3 N4 C2 119.6(11) . .
C7 N4 C2 120.4(10) . .
C13 N5 C12 120.1(9) . .
C13 N5 C15 120.9(11) . .
C12 N5 C15 118.8(11) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C1 C2 N4 111.9(10) . .
C1 C2 H2A 109.2 . .
N4 C2 H2A 109.2 . .
C1 C2 H2B 109.2 . .
N4 C2 H2B 109.2 . .
H2A C2 H2B 107.9 . .
N4 C3 C4 122.0(11) . .
N4 C3 H3A 119.0 . .
C4 C3 H3A 119.0 . .
C3 C4 C5 118.8(11) . .
C3 C4 H4A 120.6 . .
C5 C4 H4A 120.6 . .
C6 C5 C4 118.8(10) . .
C6 C5 C8 123.3(9) . .
C4 C5 C8 117.8(9) . .
C7 C6 C5 118.9(11) . .
C7 C6 H6A 120.5 . .
C5 C6 H6A 120.5 . .
N4 C7 C6 121.3(11) . .
N4 C7 H7A 119.4 . .
C6 C7 H7A 119.4 . .
N3 C8 N1 111.6(9) . .
N3 C8 C5 128.0(9) . .
N1 C8 C5 120.5(8) . .
N2 C9 N1 107.5(8) . .
N2 C9 C10 132.4(9) . .
N1 C9 C10 120.1(9) . .
C11 C10 C14 119.0(9) . .
C11 C10 C9 118.5(9) . .
C14 C10 C9 122.5(9) . .
C10 C11 C12 118.5(10) . .
C10 C11 H11A 120.8 . .
C12 C11 H11A 120.8 . .
N5 C12 C11 120.4(12) . .
N5 C12 H12A 119.8 . .
C11 C12 H12A 119.8 . .
N5 C13 C14 121.8(10) . .
N5 C13 H13A 119.1 . .
C14 C13 H13A 119.1 . .
C13 C14 C10 120.2(10) . .
C13 C14 H14A 119.9 . .
C10 C14 H14A 119.9 . .
C16 C15 N5 114.0(11) . .
C16 C15 H15A 108.8 . .
N5 C15 H15A 108.8 . .
C16 C15 H15B 108.8 . .
N5 C15 H15B 108.8 . .
H15A C15 H15B 107.7 . .
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 Cu2 2.539(3) 2_565
Cu1 I4 2.565(3) 2_565
Cu1 Cu3 2.617(3) 2_565
Cu1 I2 2.617(2) 2_565
Cu1 I3 2.824(2) 2_565
Cu1 I1 2.885(3) .
Cu2 Cu1 2.539(3) 2_565
Cu2 I1 2.573(3) .
Cu2 Cu2 2.710(4) 2_565
Cu2 I2 2.727(3) .
Cu2 I1 2.750(3) 2_565
Cu2 I3 2.818(3) .
Cu3 N2 2.122(8) .
Cu3 I3 2.567(3) .
Cu3 I4 2.590(2) .
Cu3 Cu1 2.617(3) 2_565
Cu3 Cu4 3.054(3) .
Cu4 N3 2.044(8) .
Cu4 Cu4 2.536(3) 2_556
Cu4 I5 2.566(2) 2_556
Cu4 I5 2.599(2) .
I1 Cu2 2.750(3) 2_565
I2 Cu1 2.617(2) 2_565
I3 Cu1 2.824(2) 2_565
I4 Cu1 2.565(3) 2_565
I5 Cu4 2.566(2) 2_556
N1 C8 1.337(12) .
N1 C9 1.357(12) .
N2 N3 1.194(12) .
N2 C9 1.313(12) .
N3 C8 1.322(12) .
N4 C3 1.341(15) .
N4 C7 1.358(15) .
N4 C2 1.497(13) .
N5 C13 1.339(14) .
N5 C12 1.369(15) .
N5 C15 1.495(13) .
C1 C2 1.457(17) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.375(15) .
C3 H3A 0.9500 .
C4 C5 1.406(15) .
C4 H4A 0.9500 .
C5 C6 1.403(14) .
C5 C8 1.499(14) .
C6 C7 1.380(15) .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C9 C10 1.496(13) .
C10 C11 1.384(15) .
C10 C14 1.405(14) .
C11 C12 1.401(15) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C14 1.341(15) .
C13 H13A 0.9500 .
C14 H14A 0.9500 .
C15 C16 1.469(17) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
