#------------------------------------------------------------------------------
#$Date: 2019-11-22 19:08:04 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231280 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/63/4516381.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_4516381
loop_
_publ_author_name
'Luo, Xiaolong'
'Sun, Libo'
'Zhao, Jun'
'Li, Dong-Sheng'
'Wang, Dongmei'
'Li, Guanghua'
'Huo, Qisheng'
'Liu, Yunling'
_publ_section_title
;
 Three Metal--Organic Frameworks Based on Binodal Inorganic Building Units
 and Hetero-O, N Donor Ligand: Solvothermal Syntheses, Structures, and Gas
 Sorption Properties
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4901
_journal_paper_doi               10.1021/acs.cgd.5b00791
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C39 H21 Cu7 I4 N3 O18'
_chemical_formula_weight         1771.97
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m'
_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            4
_cell_length_a                   28.1563(7)
_cell_length_b                   28.1563(7)
_cell_length_c                   19.1585(7)
_cell_measurement_reflns_used    8038
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.18
_cell_measurement_theta_min      2.21
_cell_volume                     13153.6(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  CCD
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            86396
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    2.077
_exptl_absorpt_correction_T_max  0.7063
_exptl_absorpt_correction_T_min  0.6580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3340
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         1.542
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         8109
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0439
_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)+(0.0873P)²+1.8779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                6058
_reflns_number_total             8109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00791_si_004.cif
_cod_data_source_block           JLU-Liu17
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P6(3)/m
_cod_database_code               4516381
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
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_group
I1 I 0.3333 0.6667 0.38740(3) 0.07131(17) Uani 1 3 d S 1
Cu4 Cu 0.11016(2) 0.66986(2) 0.2500 0.03619(15) Uani 1 2 d S 1
Cu3 Cu 0.10611(2) 0.76185(2) 0.2500 0.03911(16) Uani 1 2 d S 1
I2 I 0.402423(15) 0.771311(15) 0.57690(2) 0.09306(17) Uani 1 1 d . 1
Cu1 Cu 0.31316(2) 0.70842(2) 0.50264(3) 0.0724(2) Uani 1 1 d . 1
Cu2 Cu 0.3333 0.6667 0.62101(7) 0.1126(5) Uani 1 3 d S 1
O5 O 0.16616(11) 0.70577(10) 0.32173(13) 0.0545(7) Uani 1 1 d U 1
O6 O 0.16340(10) 0.78429(10) 0.32328(12) 0.0494(6) Uani 1 1 d . 1
O2 O 0.04881(11) 0.72457(11) 0.32161(14) 0.0575(7) Uani 1 1 d . 1
O1 O 0.05373(11) 0.64764(12) 0.32081(15) 0.0661(8) Uani 1 1 d . 1
N1 N 0.28339(14) 0.75785(13) 0.47051(19) 0.0607(9) Uani 1 1 d . 1
C2 C 0.22320(15) 0.77424(15) 0.40083(19) 0.0459(8) Uani 1 1 d . 1
C6 C 0.23911(15) 0.82297(16) 0.43490(19) 0.0512(9) Uani 1 1 d . 1
H6 H 0.2243 0.8448 0.4224 0.061 Uiso 1 1 calc R 1
C7 C 0.03304(16) 0.67582(18) 0.3398(2) 0.0557(10) Uani 1 1 d . 1
O4 O 0.1149(2) 0.59641(18) 0.2500 0.0919(15) Uani 1 2 d S 1
C1 C 0.18098(14) 0.75343(15) 0.34377(19) 0.0456(8) Uani 1 1 d U 1
C3 C 0.24617(15) 0.74297(16) 0.4199(2) 0.0530(10) Uani 1 1 d . 1
H3 H 0.2353 0.7102 0.3965 0.064 Uiso 1 1 calc R 1
O3 O 0.1057(2) 0.8367(2) 0.2500 0.1006(17) Uani 1 2 d S 1
C5 C 0.27756(17) 0.83904(16) 0.4882(2) 0.0583(10) Uani 1 1 d . 1
C8 C -0.01492(16) 0.64799(18) 0.3888(2) 0.0583(10) Uani 1 1 d . 1
C4 C 0.29793(18) 0.80494(17) 0.5038(2) 0.0648(12) Uani 1 1 d . 1
H4 H 0.3234 0.8153 0.5397 0.078 Uiso 1 1 calc R 1
C9 C -0.04279(18) 0.67432(18) 0.4112(2) 0.0685(12) Uani 1 1 d . 1
H9 H -0.0302 0.7105 0.3981 0.082 Uiso 1 1 calc R 1
C10 C -0.08913(19) 0.64743(18) 0.4527(3) 0.0713(13) Uani 1 1 d . 1
H10 H -0.1070 0.6658 0.4678 0.086 Uiso 1 1 calc R 1
C13 C -0.10890(17) 0.59302(16) 0.4716(2) 0.0612(11) Uani 1 1 d . 1
C11 C -0.0334(2) 0.5956(2) 0.4097(3) 0.0765(14) Uani 1 1 d . 1
H11 H -0.0146 0.5778 0.3961 0.092 Uiso 1 1 calc R 1
C12 C -0.0794(2) 0.56837(19) 0.4506(3) 0.0836(16) Uani 1 1 d . 1
H12 H -0.0909 0.5326 0.4645 0.100 Uiso 1 1 calc R 1
O7B O 0.3333 0.6667 0.7500 0.111(6) Uani 0.80 6 d SPU .
O7A O 0.3680(6) 0.6761(11) 0.7500 0.109(3) Uani 1 2 d SU .
O7C O 0.3605(15) 0.7019(11) 0.7500 0.098(5) Uani 0.50 2 d SPU .
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
Cu1 I1 Cu1 59.40(2) . 2_665
Cu1 I1 Cu1 59.40(2) . 3_565
Cu1 I1 Cu1 59.40(2) 2_665 3_565
O1 Cu4 O1 88.77(19) 10_556 .
O1 Cu4 O5 168.43(12) 10_556 .
O1 Cu4 O5 89.65(13) . .
O1 Cu4 O5 89.65(13) 10_556 10_556
O1 Cu4 O5 168.43(12) . 10_556
O5 Cu4 O5 89.61(17) . 10_556
O1 Cu4 O4 97.21(14) 10_556 .
O1 Cu4 O4 97.21(14) . .
O5 Cu4 O4 94.35(13) . .
O5 Cu4 O4 94.35(13) 10_556 .
O1 Cu4 Cu3 83.49(9) 10_556 .
O1 Cu4 Cu3 83.49(9) . .
O5 Cu4 Cu3 84.95(8) . .
O5 Cu4 Cu3 84.95(8) 10_556 .
O4 Cu4 Cu3 179.01(15) . .
O2 Cu3 O2 88.10(16) 10_556 .
O2 Cu3 O6 167.87(11) 10_556 .
O2 Cu3 O6 89.76(11) . .
O2 Cu3 O6 89.76(11) 10_556 10_556
O2 Cu3 O6 167.87(11) . 10_556
O6 Cu3 O6 89.84(15) . 10_556
O2 Cu3 O3 96.88(14) 10_556 .
O2 Cu3 O3 96.88(14) . .
O6 Cu3 O3 95.22(13) . .
O6 Cu3 O3 95.22(13) 10_556 .
O2 Cu3 Cu4 84.45(8) 10_556 .
O2 Cu3 Cu4 84.45(8) . .
O6 Cu3 Cu4 83.46(7) . .
O6 Cu3 Cu4 83.46(7) 10_556 .
O3 Cu3 Cu4 178.13(15) . .
Cu1 I2 Cu1 59.91(2) . 3_565
Cu1 I2 Cu2 61.25(3) . .
Cu1 I2 Cu2 60.76(3) 3_565 .
N1 Cu1 I2 106.33(9) . .
N1 Cu1 Cu1 142.92(9) . 2_665
I2 Cu1 Cu1 110.62(2) . 2_665
N1 Cu1 Cu1 148.36(11) . 3_565
I2 Cu1 Cu1 60.80(2) . 3_565
Cu1 Cu1 Cu1 60.0 2_665 3_565
N1 Cu1 I2 102.25(11) . 2_665
I2 Cu1 I2 114.58(3) . 2_665
Cu1 Cu1 I2 59.29(2) 2_665 2_665
Cu1 Cu1 I2 109.38(2) 3_565 2_665
N1 Cu1 I1 107.34(10) . .
I2 Cu1 I1 113.29(2) . .
Cu1 Cu1 I1 60.298(11) 2_665 .
Cu1 Cu1 I1 60.298(11) 3_565 .
I2 Cu1 I1 111.99(2) 2_665 .
N1 Cu1 Cu2 141.61(11) . .
I2 Cu1 Cu2 60.786(15) . .
Cu1 Cu1 Cu2 60.886(16) 2_665 .
Cu1 Cu1 Cu2 60.886(16) 3_565 .
I2 Cu1 Cu2 60.305(17) 2_665 .
I1 Cu1 Cu2 110.92(3) . .
O7B Cu2 I2 108.04(3) . 2_665
O7B Cu2 I2 108.04(3) . .
I2 Cu2 I2 110.86(3) 2_665 .
O7B Cu2 I2 108.04(3) . 3_565
I2 Cu2 I2 110.86(3) 2_665 3_565
I2 Cu2 I2 110.86(3) . 3_565
O7B Cu2 Cu1 145.82(2) . .
I2 Cu2 Cu1 58.93(2) 2_665 .
I2 Cu2 Cu1 57.96(2) . .
I2 Cu2 Cu1 106.14(5) 3_565 .
O7B Cu2 Cu1 145.82(2) . 2_665
I2 Cu2 Cu1 57.96(2) 2_665 2_665
I2 Cu2 Cu1 106.14(5) . 2_665
I2 Cu2 Cu1 58.93(2) 3_565 2_665
Cu1 Cu2 Cu1 58.23(3) . 2_665
O7B Cu2 Cu1 145.82(2) . 3_565
I2 Cu2 Cu1 106.14(5) 2_665 3_565
I2 Cu2 Cu1 58.93(2) . 3_565
I2 Cu2 Cu1 57.96(2) 3_565 3_565
Cu1 Cu2 Cu1 58.23(3) . 3_565
Cu1 Cu2 Cu1 58.23(3) 2_665 3_565
C1 O5 Cu4 122.6(2) . .
C1 O6 Cu3 122.5(2) . .
C7 O2 Cu3 121.3(2) . .
C7 O1 Cu4 124.4(3) . .
C3 N1 C4 117.5(3) . .
C3 N1 Cu1 122.0(3) . .
C4 N1 Cu1 120.3(3) . .
C6 C2 C3 119.3(3) . .
C6 C2 C1 122.3(3) . .
C3 C2 C1 118.5(3) . .
C2 C6 C5 119.1(4) . .
O1 C7 O2 126.0(4) . .
O1 C7 C8 115.6(4) . .
O2 C7 C8 118.4(4) . .
O6 C1 O5 126.5(3) . .
O6 C1 C2 117.7(3) . .
O5 C1 C2 115.8(3) . .
N1 C3 C2 122.6(3) . .
C4 C5 C6 117.5(3) . .
C4 C5 C13 118.8(3) . 9_666
C6 C5 C13 123.7(4) . 9_666
C11 C8 C9 118.5(4) . .
C11 C8 C7 120.5(4) . .
C9 C8 C7 120.9(4) . .
N1 C4 C5 124.1(4) . .
C10 C9 C8 120.9(4) . .
C9 C10 C13 120.0(4) . .
C12 C13 C10 117.8(4) . .
C12 C13 C5 120.6(4) . 8_456
C10 C13 C5 121.5(4) . 8_456
C8 C11 C12 121.2(4) . .
C11 C12 C13 121.4(4) . .
O7A O7B O7A 120.000(8) 2_665 3_565
O7A O7B O7A 120.000(11) 2_665 .
O7A O7B O7A 120.000(5) 3_565 .
O7A O7B O7C 57.5(13) 2_665 2_665
O7A O7B O7C 62.5(13) 3_565 2_665
O7A O7B O7C 177.5(13) . 2_665
O7A O7B O7C 62.5(13) 2_665 .
O7A O7B O7C 177.5(13) 3_565 .
O7A O7B O7C 57.5(13) . .
O7C O7B O7C 120.000(8) 2_665 .
O7A O7B O7C 177.5(13) 2_665 3_565
O7A O7B O7C 57.5(13) 3_565 3_565
O7A O7B O7C 62.5(13) . 3_565
O7C O7B O7C 120.00(4) 2_665 3_565
O7C O7B O7C 120.00(4) . 3_565
O7A O7B Cu2 90.0 2_665 .
O7A O7B Cu2 90.0 3_565 .
O7A O7B Cu2 90.0 . .
O7B O7A O7C 63(2) . .
O7B O7A O7C 60.2(18) . 3_565
O7C O7A O7C 123(4) . 3_565
O7B O7A O7A 30.000(4) . 2_665
O7C O7A O7A 33(2) . 2_665
O7C O7A O7A 90.2(18) 3_565 2_665
O7B O7A O7A 30.000(3) . 3_565
O7C O7A O7A 93(2) . 3_565
O7C O7A O7A 30.2(18) 3_565 3_565
O7A O7A O7A 60.000(2) 2_665 3_565
O7B O7A O7C 1.3(6) . 2_665
O7C O7A O7C 61.5(19) . 2_665
O7C O7A O7C 61.4(17) 3_565 2_665
O7A O7A O7C 28.7(6) 2_665 2_665
O7A O7A O7C 31.3(6) 3_565 2_665
O7A O7C O7B 59.7(19) . .
O7A O7C O7A 117(4) . 2_665
O7B O7C O7A 57.3(19) . 2_665
O7A O7C O7C 89.7(19) . 2_665
O7B O7C O7C 30.000(7) . 2_665
O7A O7C O7C 27.3(19) 2_665 2_665
O7A O7C O7C 30(2) . 3_565
O7B O7C O7C 30.000(9) . 3_565
O7A O7C O7C 87.3(19) 2_665 3_565
O7C O7C O7C 60.000(5) 2_665 3_565
O7A O7C O7A 58.5(19) . 3_565
O7B O7C O7A 1.2(6) . 3_565
O7A O7C O7A 58.6(17) 2_665 3_565
O7C O7C O7A 31.2(6) 2_665 3_565
O7C O7C O7A 28.8(6) 3_565 3_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.6920(8) .
I1 Cu1 2.6920(8) 2_665
I1 Cu1 2.6920(8) 3_565
Cu4 O1 1.940(3) 10_556
Cu4 O1 1.940(3) .
Cu4 O5 1.950(2) .
Cu4 O5 1.950(2) 10_556
Cu4 O4 2.138(4) .
Cu4 Cu3 2.6488(8) .
Cu3 O2 1.973(3) 10_556
Cu3 O2 1.973(3) .
Cu3 O6 1.988(2) .
Cu3 O6 1.988(2) 10_556
Cu3 O3 2.114(5) .
I2 Cu1 2.6506(6) .
I2 Cu1 2.6911(8) 3_565
I2 Cu2 2.7291(6) .
Cu1 N1 2.046(3) .
Cu1 Cu1 2.6676(9) 2_665
Cu1 Cu1 2.6676(9) 3_565
Cu1 I2 2.6911(8) 2_665
Cu1 Cu2 2.7414(13) .
Cu2 O7B 2.4712(13) .
Cu2 I2 2.7291(6) 2_665
Cu2 I2 2.7291(6) 3_565
Cu2 Cu1 2.7414(13) 2_665
Cu2 Cu1 2.7414(13) 3_565
O5 C1 1.262(4) .
O6 C1 1.259(4) .
O2 C7 1.262(5) .
O1 C7 1.250(5) .
N1 C3 1.333(5) .
N1 C4 1.338(5) .
C2 C6 1.376(5) .
C2 C3 1.377(5) .
C2 C1 1.502(5) .
C6 C5 1.390(5) .
C7 C8 1.504(5) .
C5 C4 1.375(6) .
C5 C13 1.492(5) 9_666
C8 C11 1.356(6) .
C8 C9 1.389(6) .
C9 C10 1.386(6) .
C10 C13 1.391(6) .
C13 C12 1.383(6) .
C13 C5 1.492(5) 8_456
C11 C12 1.373(6) .
O7B O7A 0.874(11) 2_665
O7B O7A 0.874(11) 3_565
O7B O7A 0.874(11) .
O7B O7C 0.90(2) 2_665
O7B O7C 0.90(2) .
O7B O7C 0.90(2) 3_565
O7A O7C 0.85(2) .
O7A O7C 0.92(2) 3_565
O7A O7A 1.514(19) 2_665
O7A O7A 1.51(2) 3_565
O7A O7C 1.774(19) 2_665
O7C O7A 0.921(19) 2_665
O7C O7C 1.56(4) 2_665
O7C O7C 1.56(4) 3_565
O7C O7A 1.774(19) 3_565
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.009 -0.006 -0.003 9503.9 1612.9
