#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:34:16 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230527 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/71/7057190.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_7057190
loop_
_publ_author_name
'Yu, Ya-Dong'
'Meng, Ling-Bin'
'Chen, Qiu-Cheng'
'Chen, Guang-Hui'
'Huang, Xiao-Chun'
_publ_section_title
;
 Substituent regulated photoluminescent thermochromism in a rare type of
 octahedral Cu4I4 clusters
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8426
_journal_paper_doi               10.1039/C8NJ00505B
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C56 H46 Cu4 I4 N6 O2'
_chemical_formula_weight         1596.75
_chemical_name_systematic        5
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_update_record
;
2017-01-01 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                98.411(3)
_cell_angle_beta                 92.127(4)
_cell_angle_gamma                99.493(3)
_cell_formula_units_Z            1
_cell_length_a                   8.5250(4)
_cell_length_b                   9.6093(4)
_cell_length_c                   17.1221(7)
_cell_measurement_reflns_used    3728
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8350
_cell_measurement_theta_min      3.8970
_cell_volume                     1365.84(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9674
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.31
_diffrn_standards_decay_%        'not available'
_diffrn_standards_interval_count 'not available'
_diffrn_standards_interval_time  'not available'
_diffrn_standards_number         'not available'
_exptl_absorpt_coefficient_mu    3.843
_exptl_absorpt_correction_T_max  0.5136
_exptl_absorpt_correction_T_min  0.2063
_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) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             768
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.942
_refine_diff_density_min         -1.568
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4803
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0458
_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)+(0.0729P)²+0.9823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                3643
_reflns_number_total             4803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8nj00505b2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7057188--7057196.cif.'
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7057190
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.42744(15) 0.62985(11) 0.08654(8) 0.0734(4) Uani 1 1 d . . .
Cu2 Cu 0.35691(13) 0.36199(10) 0.04010(7) 0.0580(3) Uani 1 1 d . . .
I1 I 0.66919(5) 0.46396(4) 0.08817(3) 0.03805(17) Uani 1 1 d . . .
I2 I 0.18845(6) 0.48115(5) 0.14335(3) 0.04555(18) Uani 1 1 d . . .
C1 C 1.0987(11) 1.1791(9) -0.2117(5) 0.058(2) Uani 1 1 d . . .
H1A H 1.1326 1.2803 -0.1974 0.087 Uiso 1 1 calc R . .
H1B H 1.0356 1.1598 -0.2609 0.087 Uiso 1 1 calc R . .
H1C H 1.1905 1.1332 -0.2173 0.087 Uiso 1 1 calc R . .
C2 C 0.9767(9) 1.2124(7) -0.0852(5) 0.0427(18) Uani 1 1 d . . .
H2A H 1.0225 1.3085 -0.0795 0.051 Uiso 1 1 calc R . .
C3 C 0.8817(8) 1.1620(7) -0.0271(5) 0.0410(17) Uani 1 1 d . . .
H3A H 0.8646 1.2246 0.0173 0.049 Uiso 1 1 calc R . .
C4 C 0.8126(8) 1.0185(7) -0.0355(4) 0.0342(16) Uani 1 1 d . . .
C5 C 0.8478(9) 0.9309(7) -0.1016(4) 0.0410(18) Uani 1 1 d . . .
H5A H 0.8060 0.8339 -0.1082 0.049 Uiso 1 1 calc R . .
C6 C 0.9406(9) 0.9813(7) -0.1569(5) 0.0461(19) Uani 1 1 d . . .
H6A H 0.9629 0.9192 -0.2004 0.055 Uiso 1 1 calc R . .
C7 C 0.7116(7) 0.9678(6) 0.0246(4) 0.0284(14) Uani 1 1 d . . .
C8 C 0.6630(8) 1.0504(7) 0.0898(4) 0.0355(16) Uani 1 1 d . . .
H8A H 0.6921 1.1485 0.1053 0.043 Uiso 1 1 calc R . .
C9 C 0.5605(8) 0.9544(7) 0.1273(4) 0.0344(16) Uani 1 1 d . . .
C10 C 0.4745(8) 0.9862(7) 0.1986(4) 0.0350(16) Uani 1 1 d . . .
C11 C 0.4590(9) 1.1255(8) 0.2271(5) 0.048(2) Uani 1 1 d . . .
H11A H 0.5053 1.1995 0.2015 0.058 Uiso 1 1 calc R . .
C12 C 0.3748(11) 1.1556(9) 0.2937(5) 0.063(2) Uani 1 1 d . . .
H12A H 0.3685 1.2499 0.3134 0.075 Uiso 1 1 calc R . .
C13 C 0.3010(12) 1.0476(10) 0.3308(5) 0.068(3) Uani 1 1 d . . .
H13A H 0.2410 1.0677 0.3740 0.081 Uiso 1 1 calc R . .
C14 C 0.3170(11) 0.9094(9) 0.3033(5) 0.062(2) Uani 1 1 d . . .
H14A H 0.2676 0.8358 0.3283 0.075 Uiso 1 1 calc R . .
C15 C 0.4052(10) 0.8781(8) 0.2390(5) 0.054(2) Uani 1 1 d . . .
H15A H 0.4184 0.7844 0.2226 0.065 Uiso 1 1 calc R . .
C16 C 0.0685(11) 1.2912(11) 0.5620(6) 0.072(3) Uani 1 1 d . . .
C17 C 0.2392(11) 1.3362(9) 0.5831(5) 0.055(2) Uani 1 1 d . A .
C18 C 0.2904(12) 1.4044(10) 0.6578(5) 0.064(2) Uani 1 1 d . . .
H18A H 0.2154 1.4266 0.6936 0.077 Uiso 1 1 calc R A .
C19 C 0.4508(13) 1.4411(10) 0.6815(6) 0.072(3) Uani 1 1 d . A .
H19A H 0.4821 1.4873 0.7326 0.086 Uiso 1 1 calc R . .
C20 C 0.5603(12) 1.4104(11) 0.6313(7) 0.074(3) Uani 1 1 d . . .
H20A H 0.6680 1.4364 0.6472 0.089 Uiso 1 1 calc R A .
C21 C 0.5142(13) 1.3405(12) 0.5561(7) 0.085(3) Uani 1 1 d . A .
H21A H 0.5914 1.3176 0.5219 0.102 Uiso 1 1 calc R . .
C22 C 0.3553(12) 1.3035(11) 0.5305(6) 0.072(3) Uani 1 1 d . . .
H22A H 0.3255 1.2577 0.4792 0.086 Uiso 1 1 calc R A .
C23 C 0.0026(10) 1.2652(10) 0.4785(5) 0.062(2) Uani 1 1 d . A .
C24 C -0.1291(12) 1.1600(12) 0.4565(7) 0.083(3) Uani 1 1 d . . .
H24A H -0.1724 1.1038 0.4929 0.099 Uiso 1 1 calc R A .
C25 C -0.1955(15) 1.1389(16) 0.3809(9) 0.104(4) Uani 1 1 d . A .
H25A H -0.2796 1.0639 0.3652 0.125 Uiso 1 1 calc R . .
C26 C -0.1398(15) 1.2269(18) 0.3276(8) 0.108(5) Uani 1 1 d . . .
H26A H -0.1916 1.2173 0.2779 0.129 Uiso 1 1 calc R A .
C27 C -0.0118(14) 1.3251(13) 0.3483(7) 0.084(3) Uani 1 1 d . A .
H27A H 0.0311 1.3801 0.3114 0.101 Uiso 1 1 calc R . .
C28 C 0.0606(12) 1.3481(11) 0.4251(6) 0.073(3) Uani 1 1 d . . .
H28A H 0.1483 1.4202 0.4393 0.087 Uiso 1 1 calc R A .
N1 N 0.6442(7) 0.8296(5) 0.0231(4) 0.0360(13) Uani 1 1 d . . .
N2 N 0.5514(7) 0.8232(5) 0.0846(3) 0.0361(13) Uani 1 1 d . . .
N3 N 1.0018(7) 1.1232(7) -0.1488(4) 0.0443(15) Uani 1 1 d . . .
O1 O -0.015(2) 1.230(2) 0.6115(12) 0.089(6) Uani 0.50 1 d PU A 1
O2 O -0.0298(19) 1.3021(16) 0.6179(9) 0.058(4) Uani 0.50 1 d PU A 2
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'
O O 0.0106 0.0060 '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
N2 Cu1 Cu2 153.56(18) . .
N2 Cu1 I2 146.16(17) . .
Cu2 Cu1 I2 60.17(3) . .
N2 Cu1 I1 101.92(18) . .
Cu2 Cu1 I1 61.17(4) . .
I2 Cu1 I1 104.18(4) . .
N2 Cu1 Cu2 66.85(17) . 2_665
Cu2 Cu1 Cu2 86.86(5) . 2_665
I2 Cu1 Cu2 145.63(5) . 2_665
I1 Cu1 Cu2 62.78(4) . 2_665
N2 Cu1 I1 100.62(18) . 2_665
Cu2 Cu1 I1 63.62(4) . 2_665
I2 Cu1 I1 98.27(4) . 2_665
I1 Cu1 I1 94.83(4) . 2_665
Cu2 Cu1 I1 54.78(3) 2_665 2_665
N1 Cu2 Cu1 160.26(16) 2_665 .
N1 Cu2 I2 138.44(16) 2_665 .
Cu1 Cu2 I2 60.88(3) . .
N1 Cu2 I1 105.17(17) 2_665 .
Cu1 Cu2 I1 64.17(4) . .
I2 Cu2 I1 106.84(4) . .
N1 Cu2 Cu1 67.11(16) 2_665 2_665
Cu1 Cu2 Cu1 93.14(5) . 2_665
I2 Cu2 Cu1 152.30(5) . 2_665
I1 Cu2 Cu1 65.24(4) . 2_665
N1 Cu2 I1 100.74(18) 2_665 2_665
Cu1 Cu2 I1 66.28(4) . 2_665
I2 Cu2 I1 100.36(4) . 2_665
I1 Cu2 I1 97.94(3) . 2_665
Cu1 Cu2 I1 57.15(3) 2_665 2_665
Cu2 I1 Cu1 54.67(3) . .
Cu2 I1 Cu2 82.06(3) . 2_665
Cu1 I1 Cu2 60.06(3) . 2_665
Cu2 I1 Cu1 59.98(3) . 2_665
Cu1 I1 Cu1 85.17(4) . 2_665
Cu2 I1 Cu1 50.09(3) 2_665 2_665
Cu2 I2 Cu1 58.95(3) . .
N3 C2 C3 120.1(6) . .
C4 C3 C2 120.2(7) . .
C5 C4 C3 116.7(6) . .
C5 C4 C7 123.5(6) . .
C3 C4 C7 119.7(6) . .
C6 C5 C4 122.2(6) . .
C5 C6 N3 119.9(7) . .
N1 C7 C8 109.2(6) . .
N1 C7 C4 124.0(6) . .
C8 C7 C4 126.8(6) . .
C7 C8 C9 105.4(5) . .
N2 C9 C8 107.4(6) . .
N2 C9 C10 124.7(6) . .
C8 C9 C10 127.9(6) . .
C11 C10 C15 118.2(7) . .
C11 C10 C9 120.4(6) . .
C15 C10 C9 121.4(6) . .
C12 C11 C10 120.5(7) . .
C11 C12 C13 120.7(8) . .
C12 C13 C14 119.1(8) . .
C15 C14 C13 121.0(7) . .
C14 C15 C10 120.4(7) . .
O1 C16 O2 32.2(9) . .
O1 C16 C23 116.9(12) . .
O2 C16 C23 118.3(11) . .
O1 C16 C17 117.2(13) . .
O2 C16 C17 118.2(11) . .
C23 C16 C17 122.0(8) . .
C18 C17 C22 117.8(9) . .
C18 C17 C16 120.0(8) . .
C22 C17 C16 122.1(8) . .
C17 C18 C19 121.7(9) . .
C20 C19 C18 120.2(9) . .
C19 C20 C21 120.0(10) . .
C20 C21 C22 121.2(10) . .
C17 C22 C21 119.1(9) . .
C28 C23 C24 119.1(10) . .
C28 C23 C16 121.9(9) . .
C24 C23 C16 118.8(9) . .
C23 C24 C25 119.5(11) . .
C26 C25 C24 121.1(12) . .
C27 C26 C25 118.9(12) . .
C26 C27 C28 121.2(12) . .
C23 C28 C27 119.9(10) . .
N2 N1 C7 107.8(5) . .
N2 N1 Cu2 112.3(4) . 2_665
C7 N1 Cu2 139.9(5) . 2_665
N1 N2 C9 110.2(5) . .
N1 N2 Cu1 113.5(4) . .
C9 N2 Cu1 136.2(5) . .
C2 N3 C6 120.8(6) . .
C2 N3 C1 119.6(6) . .
C6 N3 C1 119.6(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.986(5) .
Cu1 Cu2 2.5445(14) .
Cu1 I2 2.5947(11) .
Cu1 I1 2.8074(14) .
Cu1 Cu2 2.8958(16) 2_665
Cu1 I1 3.0369(14) 2_665
Cu2 N1 1.993(5) 2_665
Cu2 I2 2.5763(11) .
Cu2 I1 2.7323(12) .
Cu2 Cu1 2.8958(16) 2_665
Cu2 I1 2.9717(13) 2_665
I1 Cu2 2.9717(13) 2_665
I1 Cu1 3.0369(14) 2_665
C1 N3 1.490(9) .
C2 N3 1.331(10) .
C2 C3 1.398(10) .
C3 C4 1.392(9) .
C4 C5 1.382(10) .
C4 C7 1.453(9) .
C5 C6 1.349(10) .
C6 N3 1.362(9) .
C7 N1 1.353(7) .
C7 C8 1.389(9) .
C8 C9 1.406(9) .
C9 N2 1.350(8) .
C9 C10 1.467(10) .
C10 C11 1.386(10) .
C10 C15 1.395(10) .
C11 C12 1.390(11) .
C12 C13 1.372(12) .
C13 C14 1.373(12) .
C14 C15 1.381(11) .
C16 O1 1.28(2) .
C16 O2 1.300(18) .
C16 C23 1.487(13) .
C16 C17 1.464(13) .
C17 C18 1.369(12) .
C17 C22 1.406(13) .
C18 C19 1.384(14) .
C19 C20 1.331(15) .
C20 C21 1.374(15) .
C21 C22 1.380(14) .
C23 C28 1.353(13) .
C23 C24 1.381(13) .
C24 C25 1.366(17) .
C25 C26 1.378(18) .
C26 C27 1.319(16) .
C27 C28 1.402(14) .
N1 N2 1.343(8) .
N1 Cu2 1.993(5) 2_665
