#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:14:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180174 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/70/7107069.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_7107069
loop_
_publ_author_name
'Shun-Ze Zhan'
'Mian Li'
'Xiao-Ping Zhou'
'Jun-Hao Wang'
'Ju-Rong Yang'
'Dan Li'
_publ_section_title
;
 When Cu4I4 cubane meets Cu3(Pyrazolate)3 triangle: dynamic interplay
 between two classical luminophores functioning in a reversiblly
 thermochromic coordination polymer
;
_journal_name_full               Chem.Commun.
_journal_page_first              12441
_journal_paper_doi               10.1039/c1cc14303d
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C45 H39 Cu7 I4 N10'
_chemical_formula_sum            'C45 H39 Cu7 I4 N10'
_chemical_formula_weight         1672.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.4873(4)
_cell_length_b                   18.4873(4)
_cell_length_c                   25.7549(6)
_cell_measurement_reflns_used    2809
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2522
_cell_measurement_theta_min      2.9902
_cell_volume                     7623.2(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            6643
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    5.346
_exptl_absorpt_correction_T_max  0.5433
_exptl_absorpt_correction_T_min  0.4817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4764
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.661
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0288P)²+18.3392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                2907
_reflns_number_total             3741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14303d.txt
_cod_data_source_block           293K
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7107069
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 1.07637(3) 0.96283(3) 0.06095(2) 0.03275(15) Uani 1 1 d .
Cu2 Cu 1.27045(4) 0.69905(4) 0.00541(3) 0.04572(18) Uani 1 1 d .
Cu3 Cu 1.3333 0.6667 -0.07790(4) 0.0638(4) Uani 1 3 d S
I1 I 1.3333 0.6667 0.08880(2) 0.03950(15) Uani 1 3 d S
I2 I 1.38004(2) 0.82615(2) -0.053041(14) 0.04697(12) Uani 1 1 d .
N1 N 0.9134(2) 0.8406(2) 0.07378(14) 0.0301(8) Uani 1 1 d .
N2 N 0.9899(2) 0.8515(2) 0.06007(14) 0.0304(8) Uani 1 1 d .
N3 N 1.1831(2) 0.7280(2) 0.02801(15) 0.0391(10) Uani 1 1 d .
N4 N 1.3333 0.6667 -0.1572(3) 0.078(3) Uani 1 3 d S
H4A H 1.2889 0.6685 -0.1687 0.116 Uiso 0.33 1 calc PR
H4B H 1.3315 0.6204 -0.1687 0.116 Uiso 0.33 1 calc PR
H4C H 1.3796 0.7111 -0.1687 0.116 Uiso 0.33 1 calc PR
C1 C 1.1352(3) 0.8250(3) 0.04066(19) 0.0380(11) Uani 1 1 d .
H1 H 1.1476 0.8803 0.0395 0.046 Uiso 1 1 calc R
C2 C 1.1958(3) 0.8056(3) 0.02871(19) 0.0398(12) Uani 1 1 d .
H2 H 1.2489 0.8491 0.0206 0.048 Uiso 1 1 calc R
C3 C 1.1063(3) 0.6678(3) 0.0412(2) 0.0508(14) Uani 1 1 d .
H3 H 1.0955 0.6130 0.0417 0.061 Uiso 1 1 calc R
C4 C 1.0431(3) 0.6822(3) 0.0541(2) 0.0464(13) Uani 1 1 d .
H4 H 0.9909 0.6377 0.0627 0.056 Uiso 1 1 calc R
C5 C 1.0562(3) 0.7633(3) 0.05430(17) 0.0312(10) Uani 1 1 d .
C6 C 0.9868(3) 0.7772(3) 0.06690(17) 0.0297(10) Uani 1 1 d .
C7 C 0.9091(3) 0.7195(3) 0.08528(18) 0.0345(11) Uani 1 1 d .
H7 H 0.8904 0.6638 0.0932 0.041 Uiso 1 1 calc R
C8 C 0.8642(3) 0.7608(3) 0.08960(17) 0.0302(10) Uani 1 1 d .
C9 C 0.7782(3) 0.7301(3) 0.10696(17) 0.0314(10) Uani 1 1 d .
C10 C 0.7147(3) 0.6523(3) 0.0924(2) 0.0541(15) Uani 1 1 d .
H10 H 0.7269 0.6177 0.0726 0.065 Uiso 1 1 calc R
C11 C 0.6328(3) 0.6250(3) 0.1068(2) 0.0596(16) Uani 1 1 d .
H11 H 0.5909 0.5728 0.0958 0.072 Uiso 1 1 calc R
C12 C 0.6119(3) 0.6728(3) 0.1369(2) 0.0468(13) Uani 1 1 d .
C13 C 0.6760(3) 0.7489(3) 0.1533(2) 0.0466(13) Uani 1 1 d .
H13 H 0.6638 0.7818 0.1748 0.056 Uiso 1 1 calc R
C14 C 0.7581(3) 0.7778(3) 0.13872(18) 0.0383(11) Uani 1 1 d .
H14 H 0.7999 0.8296 0.1504 0.046 Uiso 1 1 calc R
C15 C 0.5228(3) 0.6433(4) 0.1508(3) 0.074(2) Uani 1 1 d .
H15A H 0.4871 0.6107 0.1228 0.111 Uiso 1 1 calc R
H15B H 0.5157 0.6906 0.1570 0.111 Uiso 1 1 calc R
H15C H 0.5083 0.6096 0.1816 0.111 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
N1 Cu1 N2 170.40(16) 2_765 .
N3 Cu2 Cu3 142.32(12) . .
N3 Cu2 I1 108.95(11) . .
Cu3 Cu2 I1 108.30(3) . .
N3 Cu2 I2 106.51(11) . .
Cu3 Cu2 I2 61.075(17) . .
I1 Cu2 I2 115.48(2) . .
N3 Cu2 Cu2 150.80(12) . 3_775
Cu3 Cu2 Cu2 59.514(16) . 3_775
I1 Cu2 Cu2 59.530(12) . 3_775
I2 Cu2 Cu2 63.13(3) . 3_775
N3 Cu2 Cu2 141.05(12) . 2_755
Cu3 Cu2 Cu2 59.514(16) . 2_755
I1 Cu2 Cu2 59.530(12) . 2_755
I2 Cu2 Cu2 111.88(2) . 2_755
Cu2 Cu2 Cu2 60.0 3_775 2_755
N3 Cu2 I2 101.35(12) . 2_755
Cu3 Cu2 I2 59.343(16) . 2_755
I1 Cu2 I2 111.13(2) . 2_755
I2 Cu2 I2 112.29(3) . 2_755
Cu2 Cu2 I2 107.84(2) 3_775 2_755
Cu2 Cu2 I2 58.16(2) 2_755 2_755
N4 Cu3 Cu2 144.14(2) . .
N4 Cu3 Cu2 144.14(2) . 3_775
Cu2 Cu3 Cu2 60.97(3) . 3_775
N4 Cu3 Cu2 144.14(2) . 2_755
Cu2 Cu3 Cu2 60.97(3) . 2_755
Cu2 Cu3 Cu2 60.97(3) 3_775 2_755
N4 Cu3 I2 103.71(2) . .
Cu2 Cu3 I2 59.88(2) . .
Cu2 Cu3 I2 63.22(2) 3_775 .
Cu2 Cu3 I2 112.11(4) 2_755 .
N4 Cu3 I2 103.71(2) . 2_755
Cu2 Cu3 I2 63.22(2) . 2_755
Cu2 Cu3 I2 112.11(4) 3_775 2_755
Cu2 Cu3 I2 59.88(2) 2_755 2_755
I2 Cu3 I2 114.568(19) . 2_755
N4 Cu3 I2 103.71(2) . 3_775
Cu2 Cu3 I2 112.11(4) . 3_775
Cu2 Cu3 I2 59.88(2) 3_775 3_775
Cu2 Cu3 I2 63.22(2) 2_755 3_775
I2 Cu3 I2 114.568(19) . 3_775
I2 Cu3 I2 114.568(19) 2_755 3_775
Cu2 I1 Cu2 60.94(2) . 3_775
Cu2 I1 Cu2 60.94(2) . 2_755
Cu2 I1 Cu2 60.94(2) 3_775 2_755
Cu2 I2 Cu3 59.04(2) . .
Cu2 I2 Cu2 58.71(3) . 3_775
Cu3 I2 Cu2 57.44(2) . 3_775
C8 N1 N2 108.7(3) . .
C8 N1 Cu1 129.8(3) . 3_675
N2 N1 Cu1 120.9(3) . 3_675
C6 N2 N1 107.4(3) . .
C6 N2 Cu1 133.7(3) . .
N1 N2 Cu1 114.2(3) . .
C2 N3 C3 115.7(4) . .
C2 N3 Cu2 123.7(3) . .
C3 N3 Cu2 120.6(3) . .
C2 C1 C5 120.5(4) . .
N3 C2 C1 123.9(5) . .
N3 C3 C4 123.8(5) . .
C3 C4 C5 120.4(5) . .
C1 C5 C4 115.7(4) . .
C1 C5 C6 124.7(4) . .
C4 C5 C6 119.6(4) . .
N2 C6 C7 109.2(4) . .
N2 C6 C5 123.5(4) . .
C7 C6 C5 127.3(4) . .
C6 C7 C8 106.3(4) . .
N1 C8 C7 108.4(4) . .
N1 C8 C9 121.6(4) . .
C7 C8 C9 130.0(4) . .
C10 C9 C14 117.7(4) . .
C10 C9 C8 121.0(4) . .
C14 C9 C8 121.3(4) . .
C9 C10 C11 120.9(5) . .
C12 C11 C10 121.8(5) . .
C11 C12 C13 117.2(5) . .
C11 C12 C15 121.0(5) . .
C13 C12 C15 121.8(5) . .
C12 C13 C14 121.9(5) . .
C9 C14 C13 120.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.866(4) 2_765
Cu1 N2 1.872(3) .
Cu2 N3 2.023(4) .
Cu2 Cu3 2.6478(11) .
Cu2 I1 2.6491(8) .
Cu2 I2 2.6706(7) .
Cu2 Cu2 2.6866(10) 3_775
Cu2 Cu2 2.6866(10) 2_755
Cu2 I2 2.8044(8) 2_755
Cu3 N4 2.041(8) .
Cu3 Cu2 2.6478(11) 3_775
Cu3 Cu2 2.6478(11) 2_755
Cu3 I2 2.7024(4) .
Cu3 I2 2.7024(4) 2_755
Cu3 I2 2.7024(4) 3_775
I1 Cu2 2.6491(8) 3_775
I1 Cu2 2.6491(8) 2_755
I2 Cu2 2.8044(8) 3_775
N1 C8 1.351(5) .
N1 N2 1.370(5) .
N1 Cu1 1.866(3) 3_675
N2 C6 1.357(5) .
N3 C2 1.333(6) .
N3 C3 1.338(6) .
C1 C2 1.371(6) .
C1 C5 1.375(6) .
C3 C4 1.363(7) .
C4 C5 1.393(6) .
C5 C6 1.466(6) .
C6 C7 1.377(6) .
C7 C8 1.386(6) .
C8 C9 1.464(6) .
C9 C10 1.378(6) .
C9 C14 1.383(6) .
C10 C11 1.386(7) .
C11 C12 1.367(7) .
C12 C13 1.376(7) .
C12 C15 1.498(7) .
C13 C14 1.386(6) .
