#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:34:16 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230527 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/71/7057194.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_7057194
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            'C30 H26 Cu4 I4 N6'
_chemical_formula_weight         1232.33
_chemical_name_systematic        4-LT
_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
;
2017-01-06 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                96.543(2)
_cell_angle_beta                 91.051(2)
_cell_angle_gamma                105.758(2)
_cell_formula_units_Z            1
_cell_length_a                   8.2740(4)
_cell_length_b                   9.8472(4)
_cell_length_c                   10.7436(5)
_cell_measurement_reflns_used    9745
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.30
_cell_measurement_theta_min      4.15
_cell_volume                     835.85(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12416
_diffrn_reflns_theta_full        68.29
_diffrn_reflns_theta_max         68.29
_diffrn_reflns_theta_min         4.15
_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    32.115
_exptl_absorpt_correction_T_max  0.0601
_exptl_absorpt_correction_T_min  0.0167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             576
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method 'solvothermal condition'
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.227
_refine_diff_density_min         -1.875
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0301
_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)+(0.0749P)²+0.6513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                2820
_reflns_number_total             3030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8nj00505b2.cif
_cod_data_source_block           1_CCDC6
_cod_depositor_comments
'Adding full bibliography for 7057188--7057196.cif.'
_cod_original_cell_volume        835.84(7)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7057194
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
Cu2 Cu 1.04824(10) 0.43891(7) 0.17309(7) 0.01770(19) Uani 1 1 d .
Cu1 Cu 1.15811(10) 0.66021(8) 0.05965(7) 0.0193(2) Uani 1 1 d .
I2 I 1.29684(4) 0.63456(3) 0.27293(3) 0.01785(13) Uani 1 1 d .
I1 I 1.19287(4) 0.44043(3) -0.10998(3) 0.01378(13) Uani 1 1 d .
C1 C 0.3703(7) -0.3100(6) -0.3688(5) 0.0192(11) Uani 1 1 d .
H1A H 0.3811 -0.4048 -0.3701 0.029 Uiso 1 1 calc R
H1B H 0.4064 -0.2745 -0.4462 0.029 Uiso 1 1 calc R
H1C H 0.2550 -0.3110 -0.3588 0.029 Uiso 1 1 calc R
C2 C 0.5666(7) -0.2738(5) -0.1886(5) 0.0159(10) Uani 1 1 d .
H2 H 0.5591 -0.3703 -0.2034 0.019 Uiso 1 1 calc R
C3 C 0.6697(6) -0.1913(5) -0.0914(4) 0.0150(10) Uani 1 1 d .
H3 H 0.7319 -0.2317 -0.0411 0.018 Uiso 1 1 calc R
C4 C 0.6813(6) -0.0454(5) -0.0680(4) 0.0102(9) Uani 1 1 d .
C5 C 0.5826(6) 0.0082(5) -0.1446(4) 0.0125(10) Uani 1 1 d .
H5 H 0.5843 0.1036 -0.1303 0.015 Uiso 1 1 calc R
C6 C 0.4824(6) -0.0793(5) -0.2413(4) 0.0149(10) Uani 1 1 d .
H6 H 0.4180 -0.0419 -0.2925 0.018 Uiso 1 1 calc R
C7 C 0.7939(6) 0.0421(5) 0.0346(4) 0.0111(9) Uani 1 1 d .
C8 C 0.8652(6) -0.0036(5) 0.1349(4) 0.0115(9) Uani 1 1 d .
H8 H 0.8549 -0.0968 0.1495 0.014 Uiso 1 1 calc R
C9 C 0.9551(6) 0.1208(5) 0.2085(4) 0.0136(10) Uani 1 1 d .
C10 C 1.0573(6) 0.1359(5) 0.3255(4) 0.0137(10) Uani 1 1 d .
C11 C 1.1218(6) 0.0231(5) 0.3508(4) 0.0130(9) Uani 1 1 d .
H11 H 1.0988 -0.0597 0.2945 0.016 Uiso 1 1 calc R
C12 C 1.2207(6) 0.0358(6) 0.4607(5) 0.0193(11) Uani 1 1 d .
H12 H 1.2642 -0.0384 0.4771 0.023 Uiso 1 1 calc R
C13 C 1.2542(7) 0.1583(6) 0.5453(5) 0.0222(11) Uani 1 1 d .
H13 H 1.3207 0.1665 0.6180 0.027 Uiso 1 1 calc R
C14 C 1.1885(7) 0.2686(6) 0.5214(5) 0.0209(12) Uani 1 1 d .
H14 H 1.2099 0.3502 0.5790 0.025 Uiso 1 1 calc R
C15 C 1.0913(7) 0.2587(5) 0.4127(5) 0.0183(11) Uani 1 1 d .
H15 H 1.0485 0.3337 0.3975 0.022 Uiso 1 1 calc R
N1 N 0.8386(5) 0.1856(4) 0.0464(4) 0.0122(8) Uani 1 1 d .
N2 N 0.9389(5) 0.2348(4) 0.1529(4) 0.0127(8) Uani 1 1 d .
N3 N 0.4754(5) -0.2174(4) -0.2635(4) 0.0129(8) Uani 1 1 d .
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'
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'
H H 0.0000 0.0000 '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 Cu2 I2 145.16(13) . .
N2 Cu2 Cu1 145.62(12) . .
I2 Cu2 Cu1 61.58(2) . .
N2 Cu2 I1 105.19(13) . 2_765
I2 Cu2 I1 107.88(3) . 2_765
Cu1 Cu2 I1 66.32(3) . 2_765
N2 Cu2 Cu1 66.93(12) . 2_765
I2 Cu2 Cu1 142.40(3) . 2_765
Cu1 Cu2 Cu1 81.51(3) . 2_765
I1 Cu2 Cu1 58.45(2) 2_765 2_765
N2 Cu2 I1 94.81(11) . .
I2 Cu2 I1 94.48(2) . .
Cu1 Cu2 I1 54.23(2) . .
I1 Cu2 I1 92.38(2) 2_765 .
Cu1 Cu2 I1 55.03(2) 2_765 .
N1 Cu1 Cu2 160.62(12) 2_765 .
N1 Cu1 I2 137.50(12) 2_765 .
Cu2 Cu1 I2 58.32(2) . .
N1 Cu1 I1 103.33(11) 2_765 .
Cu2 Cu1 I1 76.25(3) . .
I2 Cu1 I1 106.73(3) . .
N1 Cu1 I1 102.83(12) 2_765 2_765
Cu2 Cu1 I1 58.87(2) . 2_765
I2 Cu1 I1 100.31(2) . 2_765
I1 Cu1 I1 100.74(2) . 2_765
N1 Cu1 Cu2 66.66(12) 2_765 2_765
Cu2 Cu1 Cu2 98.49(3) . 2_765
I2 Cu1 Cu2 155.81(3) . 2_765
I1 Cu1 Cu2 56.78(2) . 2_765
I1 Cu1 Cu2 69.07(2) 2_765 2_765
Cu2 I2 Cu1 60.10(2) . .
Cu2 I1 Cu1 64.77(2) 2_765 .
Cu2 I1 Cu1 54.82(2) 2_765 2_765
Cu1 I1 Cu1 79.26(2) . 2_765
Cu2 I1 Cu2 87.62(2) 2_765 .
Cu1 I1 Cu2 49.516(19) . .
Cu1 I1 Cu2 55.91(2) 2_765 .
N3 C1 H1A 109.5 . .
N3 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N3 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N3 C2 C3 121.2(5) . .
N3 C2 H2 119.4 . .
C3 C2 H2 119.4 . .
C2 C3 C4 119.8(5) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C5 C4 C3 117.5(4) . .
C5 C4 C7 123.1(4) . .
C3 C4 C7 119.4(4) . .
C6 C5 C4 120.1(4) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
N3 C6 C5 121.4(5) . .
N3 C6 H6 119.3 . .
C5 C6 H6 119.3 . .
N1 C7 C8 109.8(4) . .
N1 C7 C4 122.5(4) . .
C8 C7 C4 127.7(4) . .
C7 C8 C9 104.9(4) . .
C7 C8 H8 127.5 . .
C9 C8 H8 127.5 . .
N2 C9 C8 108.8(4) . .
N2 C9 C10 122.7(4) . .
C8 C9 C10 128.4(5) . .
C15 C10 C11 119.1(5) . .
C15 C10 C9 122.1(5) . .
C11 C10 C9 118.9(4) . .
C12 C11 C10 119.8(5) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C13 C12 C11 120.4(5) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C14 119.9(5) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C15 C14 C13 120.7(5) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C14 C15 C10 120.1(5) . .
C14 C15 H15 119.9 . .
C10 C15 H15 119.9 . .
C7 N1 N2 108.0(4) . .
C7 N1 Cu1 138.5(3) . 2_765
N2 N1 Cu1 111.9(3) . 2_765
N1 N2 C9 108.4(4) . .
N1 N2 Cu2 114.5(3) . .
C9 N2 Cu2 136.1(3) . .
C6 N3 C2 119.9(4) . .
C6 N3 C1 121.2(4) . .
C2 N3 C1 118.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu2 N2 1.952(4) .
Cu2 I2 2.5277(8) .
Cu2 Cu1 2.5751(10) .
Cu2 I1 2.6968(8) 2_765
Cu2 Cu1 2.9158(11) 2_765
Cu2 I1 3.2887(8) .
Cu1 N1 1.994(4) 2_765
Cu1 I2 2.6124(8) .
Cu1 I1 2.7470(8) .
Cu1 I1 2.8852(9) 2_765
Cu1 Cu2 2.9158(11) 2_765
I1 Cu2 2.6968(8) 2_765
I1 Cu1 2.8852(9) 2_765
C1 N3 1.472(6) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 N3 1.354(7) .
C2 C3 1.369(7) .
C2 H2 0.9300 .
C3 C4 1.407(7) .
C3 H3 0.9300 .
C4 C5 1.390(7) .
C4 C7 1.461(7) .
C5 C6 1.374(7) .
C5 H5 0.9300 .
C6 N3 1.338(6) .
C6 H6 0.9300 .
C7 N1 1.350(6) .
C7 C8 1.394(7) .
C8 C9 1.394(7) .
C8 H8 0.9300 .
C9 N2 1.366(6) .
C9 C10 1.472(7) .
C10 C15 1.403(7) .
C10 C11 1.406(7) .
C11 C12 1.398(7) .
C11 H11 0.9300 .
C12 C13 1.385(8) .
C12 H12 0.9300 .
C13 C14 1.386(8) .
C13 H13 0.9300 .
C14 C15 1.384(7) .
C14 H14 0.9300 .
C15 H15 0.9300 .
N1 N2 1.362(6) .
N1 Cu1 1.994(4) 2_765
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N2 Cu2 Cu1 N1 61.6(4) . 2_765
I2 Cu2 Cu1 N1 -148.9(4) . 2_765
I1 Cu2 Cu1 N1 -20.7(4) 2_765 2_765
Cu1 Cu2 Cu1 N1 38.5(4) 2_765 2_765
I1 Cu2 Cu1 N1 91.1(4) . 2_765
N2 Cu2 Cu1 I2 -149.5(2) . .
I1 Cu2 Cu1 I2 128.21(3) 2_765 .
Cu1 Cu2 Cu1 I2 -172.60(4) 2_765 .
I1 Cu2 Cu1 I2 -119.95(3) . .
N2 Cu2 Cu1 I1 -29.6(2) . .
I2 Cu2 Cu1 I1 119.95(3) . .
I1 Cu2 Cu1 I1 -111.84(2) 2_765 .
Cu1 Cu2 Cu1 I1 -52.647(19) 2_765 .
N2 Cu2 Cu1 I1 82.3(2) . 2_765
I2 Cu2 Cu1 I1 -128.21(3) . 2_765
Cu1 Cu2 Cu1 I1 59.19(2) 2_765 2_765
I1 Cu2 Cu1 I1 111.84(2) . 2_765
N2 Cu2 Cu1 Cu2 23.1(2) . 2_765
I2 Cu2 Cu1 Cu2 172.60(4) . 2_765
I1 Cu2 Cu1 Cu2 -59.19(2) 2_765 2_765
Cu1 Cu2 Cu1 Cu2 0.0 2_765 2_765
I1 Cu2 Cu1 Cu2 52.647(19) . 2_765
N2 Cu2 I2 Cu1 149.9(2) . .
I1 Cu2 I2 Cu1 -49.12(3) 2_765 .
Cu1 Cu2 I2 Cu1 12.06(6) 2_765 .
I1 Cu2 I2 Cu1 44.84(2) . .
N1 Cu1 I2 Cu2 165.31(18) 2_765 .
I1 Cu1 I2 Cu2 -61.50(3) . .
I1 Cu1 I2 Cu2 43.12(3) 2_765 .
Cu2 Cu1 I2 Cu2 -18.12(9) 2_765 .
N1 Cu1 I1 Cu2 -50.07(12) 2_765 2_765
Cu2 Cu1 I1 Cu2 109.99(3) . 2_765
I2 Cu1 I1 Cu2 160.34(3) . 2_765
I1 Cu1 I1 Cu2 56.02(2) 2_765 2_765
N1 Cu1 I1 Cu1 -106.09(12) 2_765 2_765
Cu2 Cu1 I1 Cu1 53.97(2) . 2_765
I2 Cu1 I1 Cu1 104.32(3) . 2_765
I1 Cu1 I1 Cu1 0.0 2_765 2_765
Cu2 Cu1 I1 Cu1 -56.02(2) 2_765 2_765
N1 Cu1 I1 Cu2 -160.07(13) 2_765 .
I2 Cu1 I1 Cu2 50.35(3) . .
I1 Cu1 I1 Cu2 -53.97(2) 2_765 .
Cu2 Cu1 I1 Cu2 -109.99(3) 2_765 .
N2 Cu2 I1 Cu2 105.47(13) . 2_765
I2 Cu2 I1 Cu2 -108.15(3) . 2_765
Cu1 Cu2 I1 Cu2 -58.30(3) . 2_765
I1 Cu2 I1 Cu2 0.0 2_765 2_765
Cu1 Cu2 I1 Cu2 48.07(2) 2_765 2_765
N2 Cu2 I1 Cu1 163.77(13) . .
I2 Cu2 I1 Cu1 -49.85(3) . .
I1 Cu2 I1 Cu1 58.30(3) 2_765 .
Cu1 Cu2 I1 Cu1 106.37(3) 2_765 .
N2 Cu2 I1 Cu1 57.40(13) . 2_765
I2 Cu2 I1 Cu1 -156.22(3) . 2_765
Cu1 Cu2 I1 Cu1 -106.37(3) . 2_765
I1 Cu2 I1 Cu1 -48.07(2) 2_765 2_765
N3 C2 C3 C4 0.3(7) . .
C2 C3 C4 C5 1.4(7) . .
C2 C3 C4 C7 -179.0(4) . .
C3 C4 C5 C6 -1.9(6) . .
C7 C4 C5 C6 178.4(4) . .
C4 C5 C6 N3 0.8(7) . .
C5 C4 C7 N1 -14.7(7) . .
C3 C4 C7 N1 165.7(4) . .
C5 C4 C7 C8 162.6(5) . .
C3 C4 C7 C8 -17.0(7) . .
N1 C7 C8 C9 0.3(5) . .
C4 C7 C8 C9 -177.3(4) . .
C7 C8 C9 N2 -0.7(5) . .
C7 C8 C9 C10 -179.0(4) . .
N2 C9 C10 C15 25.1(7) . .
C8 C9 C10 C15 -156.8(5) . .
N2 C9 C10 C11 -155.3(4) . .
C8 C9 C10 C11 22.8(7) . .
C15 C10 C11 C12 -1.1(7) . .
C9 C10 C11 C12 179.3(4) . .
C10 C11 C12 C13 0.6(7) . .
C11 C12 C13 C14 0.4(8) . .
C12 C13 C14 C15 -0.9(8) . .
C13 C14 C15 C10 0.4(8) . .
C11 C10 C15 C14 0.6(7) . .
C9 C10 C15 C14 -179.8(5) . .
C8 C7 N1 N2 0.2(5) . .
C4 C7 N1 N2 178.0(4) . .
C8 C7 N1 Cu1 163.6(4) . 2_765
C4 C7 N1 Cu1 -18.6(7) . 2_765
C7 N1 N2 C9 -0.7(5) . .
Cu1 N1 N2 C9 -168.9(3) 2_765 .
C7 N1 N2 Cu2 170.2(3) . .
Cu1 N1 N2 Cu2 2.0(4) 2_765 .
C8 C9 N2 N1 0.9(5) . .
C10 C9 N2 N1 179.3(4) . .
C8 C9 N2 Cu2 -167.2(4) . .
C10 C9 N2 Cu2 11.3(7) . .
I2 Cu2 N2 N1 -154.9(2) . .
Cu1 Cu2 N2 N1 -26.3(5) . .
I1 Cu2 N2 N1 43.8(3) 2_765 .
Cu1 Cu2 N2 N1 -1.4(3) 2_765 .
I1 Cu2 N2 N1 -50.0(3) . .
I2 Cu2 N2 C9 12.5(6) . .
Cu1 Cu2 N2 C9 141.2(4) . .
I1 Cu2 N2 C9 -148.7(4) 2_765 .
Cu1 Cu2 N2 C9 166.1(5) 2_765 .
I1 Cu2 N2 C9 117.5(4) . .
C5 C6 N3 C2 1.0(7) . .
C5 C6 N3 C1 -178.8(4) . .
C3 C2 N3 C6 -1.5(7) . .
C3 C2 N3 C1 178.3(5) . .
