#------------------------------------------------------------------------------
#$Date: 2017-11-07 02:27:57 +0200 (Tue, 07 Nov 2017) $
#$Revision: 202662 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/28/4002864.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_4002864
loop_
_publ_author_name
'Yu, Muxin'
'Chen, Lian'
'Jiang, Feilong'
'Zhou, Kang'
'Liu, Caiping'
'Sun, Cai'
'Li, Xingjun'
'Yang, Yan'
'Hong, Maochun'
_publ_section_title
;
 Cation-Induced Strategy toward an Hourglass-Shaped Cu6I7-- Cluster and
 Its Color-Tunable Luminescence
;
_journal_issue                   19
_journal_name_full               'Chemistry of Materials'
_journal_page_first              8093
_journal_paper_doi               10.1021/acs.chemmater.7b01790
_journal_volume                  29
_journal_year                    2017
_chemical_formula_sum            'C30 H30 Cu6 I7 K N12 O2 P2'
_chemical_formula_weight         1961.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :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                   14.3646(8)
_cell_length_b                   14.3646(8)
_cell_length_c                   49.201(3)
_cell_measurement_reflns_used    4827
_cell_measurement_temperature    100.01(17)
_cell_measurement_theta_max      73.0820
_cell_measurement_theta_min      3.9420
_cell_volume                     8792.1(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.01(17)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            10954
_diffrn_reflns_theta_full        73.97
_diffrn_reflns_theta_max         73.97
_diffrn_reflns_theta_min         3.98
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    32.776
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_density_meas      2.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5424
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.673
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0471
_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)+(0.0844P)²+100.8530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                1663
_reflns_number_total             1968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm7b01790_si_003.cif
_cod_data_source_block           1-K
_cod_depositor_comments
'Adding full bibliography for 4002860--4002865.cif.'
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               4002864
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'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-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'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+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-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+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-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+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'
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
I1 I 1.0000 1.0000 0.5000 0.0174(3) Uani 1 6 d S
I2 I 0.84457(4) 0.79708(4) 0.572079(10) 0.0244(2) Uani 1 1 d .
Cu1 Cu 0.87668(10) 0.97108(10) 0.54788(3) 0.0275(3) Uani 1 1 d .
C6 C 0.5446(6) 0.8214(6) 0.52368(18) 0.0215(16) Uani 1 1 d .
N1 N 0.7340(6) 0.9397(6) 0.53063(15) 0.0269(15) Uani 1 1 d .
C7 C 0.6414(6) 0.8512(6) 0.53677(15) 0.0190(15) Uani 1 1 d .
H7 H 0.6416 0.8062 0.5509 0.023 Uiso 1 1 calc R
C5 C 0.5440(8) 0.8859(8) 0.5031(2) 0.039(2) Uani 1 1 d .
H5 H 0.4802 0.8665 0.4931 0.046 Uiso 1 1 calc R
C3 C 0.7322(8) 1.0050(8) 0.5110(2) 0.039(2) Uani 1 1 d .
H3 H 0.7966 1.0695 0.5067 0.047 Uiso 1 1 calc R
P1 P 0.3333 0.6667 0.51769(7) 0.0181(6) Uani 1 3 d S
O1 O 0.3333 0.6667 0.4878(2) 0.026(2) Uani 1 3 d S
N2 N 0.4544(5) 0.7241(5) 0.53126(13) 0.0202(13) Uani 1 1 d .
H2 H 0.4635 0.6895 0.5448 0.024 Uiso 1 1 calc R
C4 C 0.6394(8) 0.9803(9) 0.4972(3) 0.048(3) Uani 1 1 d .
H4 H 0.6404 1.0278 0.4836 0.058 Uiso 1 1 calc R
K1 K 0.3333 0.6667 0.4373(2) 0.132(8) Uani 0.50 3 d SP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 '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
Cu1 I1 Cu1 58.36(4) 3_675 2_765
Cu1 I1 Cu1 58.36(4) 3_675 .
Cu1 I1 Cu1 58.36(4) 2_765 .
Cu1 I1 Cu1 180.0 3_675 21_656
Cu1 I1 Cu1 121.64(4) 2_765 21_656
Cu1 I1 Cu1 121.64(4) . 21_656
Cu1 I1 Cu1 121.64(4) 3_675 19_776
Cu1 I1 Cu1 121.64(4) 2_765 19_776
Cu1 I1 Cu1 180.0 . 19_776
Cu1 I1 Cu1 58.36(4) 21_656 19_776
Cu1 I1 Cu1 121.64(4) 3_675 20_566
Cu1 I1 Cu1 180.00(3) 2_765 20_566
Cu1 I1 Cu1 121.64(4) . 20_566
Cu1 I1 Cu1 58.36(4) 21_656 20_566
Cu1 I1 Cu1 58.36(4) 19_776 20_566
Cu1 I2 Cu1 64.78(6) . 2_765
N1 Cu1 I2 107.6(2) . .
N1 Cu1 I2 106.1(2) . 3_675
I2 Cu1 I2 123.68(6) . 3_675
N1 Cu1 Cu1 141.4(2) . 3_675
I2 Cu1 Cu1 110.26(5) . 3_675
I2 Cu1 Cu1 57.58(5) 3_675 3_675
N1 Cu1 Cu1 142.7(2) . 2_765
I2 Cu1 Cu1 57.63(5) . 2_765
I2 Cu1 Cu1 110.22(4) 3_675 2_765
Cu1 Cu1 Cu1 60.000(1) 3_675 2_765
N1 Cu1 I1 99.8(2) . .
I2 Cu1 I1 108.55(5) . .
I2 Cu1 I1 108.50(5) 3_675 .
Cu1 Cu1 I1 60.82(2) 3_675 .
Cu1 Cu1 I1 60.82(2) 2_765 .
C5 C6 C7 118.4(8) . .
C5 C6 N2 123.6(8) . .
C7 C6 N2 117.9(7) . .
C7 N1 C3 117.7(8) . .
C7 N1 Cu1 121.8(6) . .
C3 N1 Cu1 120.4(6) . .
N1 C7 C6 123.7(7) . .
C6 C5 C4 118.3(9) . .
N1 C3 C4 121.7(9) . .
O1 P1 N2 113.9(3) . 2_665
O1 P1 N2 113.9(3) . 3_565
N2 P1 N2 104.7(3) 2_665 3_565
O1 P1 N2 113.9(3) . .
N2 P1 N2 104.7(3) 2_665 .
N2 P1 N2 104.7(3) 3_565 .
P1 O1 K1 180.000(3) . .
C6 N2 P1 127.6(6) . .
C3 C4 C5 120.2(10) . .
K1 K1 O1 179.998(1) 10_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.8501(13) 3_675
I1 Cu1 2.8501(13) 2_765
I1 Cu1 2.8501(13) .
I1 Cu1 2.8502(13) 21_656
I1 Cu1 2.8501(13) 19_776
I1 Cu1 2.8502(13) 20_566
I2 Cu1 2.5933(14) .
I2 Cu1 2.5948(14) 2_765
Cu1 N1 2.049(8) .
Cu1 I2 2.5947(14) 3_675
Cu1 Cu1 2.779(2) 3_675
Cu1 Cu1 2.779(2) 2_765
C6 C5 1.376(13) .
C6 C7 1.391(11) .
C6 N2 1.400(10) .
N1 C7 1.336(11) .
N1 C3 1.356(12) .
C5 C4 1.394(14) .
C3 C4 1.374(15) .
P1 O1 1.473(10) .
P1 N2 1.648(7) 2_665
P1 N2 1.648(7) 3_565
P1 N2 1.648(7) .
O1 K1 2.484(16) .
K1 K1 2.03(2) 10_565
