#------------------------------------------------------------------------------
#$Date: 2019-11-25 09:13:57 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/99/4129981.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_4129981
loop_
_publ_author_name
'Luo, Xiaolong'
'Cao, Yu'
'Wang, Tao'
'Li, Guanghua'
'Li, Jiangang'
'Yang, Yonggang'
'Xu, Zhongxuan'
'Zhang, Jian'
'Huo, Qisheng'
'Liu, Yunling'
'Eddaoudi, Mohamed'
_publ_section_title
;
 Host-Guest Chirality Interplay: A Mutually Induced Formation of a Chiral
 ZMOF and Its Double-Helix Polymer Guests.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              786
_journal_page_last               789
_journal_paper_doi               10.1021/jacs.5b12516
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C41 H57 Cu6 I4 N11 O3'
_chemical_formula_sum            'C41 H57 Cu6 I4 N11 O3'
_chemical_formula_weight         1640.82
_chemical_melting_point          ?
_space_group_IT_number           178
_space_group_name_Hall           'P 61 2 (0 0 5)'
_space_group_name_H-M_alt        'P 61 2 2'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 61 2 2'
_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                   22.220(3)
_cell_length_b                   22.220(3)
_cell_length_c                   22.487(5)
_cell_measurement_temperature    293(2)
_cell_volume                     9615(3)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0892
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            71074
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.920
_exptl_absorpt_correction_T_max  0.4516
_exptl_absorpt_correction_T_min  0.3041
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4740
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         5657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0450
_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)+(0.0837P)²+20.0431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                4904
_reflns_number_total             5657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b12516_si_002.cif
_cod_data_source_block           JLU_Liu23
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

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.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P6(1)22
_cod_database_code               4129981
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
'y, x, -z+1/3'
'x-y, -y, -z'
'-x, -x+y, -z+2/3'
'-y, -x, -z+5/6'
'-x+y, y, -z+1/2'
'x, x-y, -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 0.39077(3) 0.23829(4) 0.49576(3) 0.04393(19) Uani 1 1 d .
I2 I 0.56337(4) 0.37383(4) 0.62163(3) 0.0484(2) Uani 1 1 d .
Cu1 Cu 0.52290(7) 0.28471(7) 0.53072(5) 0.0479(3) Uani 1 1 d .
Cu2 Cu 0.42842(7) 0.26793(7) 0.60888(5) 0.0460(3) Uani 1 1 d .
Cu3 Cu 0.85862(7) 0.77425(7) 0.39303(5) 0.0448(3) Uani 1 1 d .
N1 N 0.5819(4) 0.3434(5) 0.4601(4) 0.049(2) Uani 1 1 d .
N2 N 0.3756(4) 0.3121(4) 0.6436(4) 0.0428(19) Uani 1 1 d .
N3 N 0.8011(4) 0.7927(4) 0.3433(4) 0.0403(18) Uani 1 1 d .
N4 N 0.7678(4) 0.8504(4) 0.2834(3) 0.0381(18) Uani 1 1 d .
C1 C 0.5702(6) 0.2995(6) 0.4081(5) 0.053(3) Uani 1 1 d .
H1A H 0.5222 0.2790 0.3953 0.080 Uiso 1 1 calc .
H1B H 0.5789 0.2621 0.4184 0.080 Uiso 1 1 calc .
C2 C 0.5629(6) 0.3953(6) 0.4442(5) 0.054(3) Uani 1 1 d .
H2A H 0.5725 0.4267 0.4774 0.080 Uiso 1 1 calc .
H2B H 0.5136 0.3726 0.4357 0.080 Uiso 1 1 calc .
C3 C 0.6567(5) 0.3805(6) 0.4770(5) 0.052(3) Uani 1 1 d .
H3A H 0.6718 0.3472 0.4849 0.080 Uiso 1 1 calc .
H3B H 0.6634 0.4074 0.5129 0.080 Uiso 1 1 calc .
C4 C 0.2973(6) 0.2629(5) 0.6496(5) 0.048(3) Uani 1 1 d .
H4A H 0.2890 0.2212 0.6703 0.080 Uiso 1 1 calc .
H4B H 0.2767 0.2496 0.6103 0.080 Uiso 1 1 calc .
C5 C 0.4027(6) 0.3402(6) 0.7044(4) 0.045(2) Uani 1 1 d .
H5A H 0.4530 0.3672 0.7032 0.080 Uiso 1 1 calc .
H5B H 0.3895 0.3018 0.7318 0.080 Uiso 1 1 calc .
C6 C 0.3869(6) 0.3733(5) 0.6060(4) 0.044(2) Uani 1 1 d .
H6A H 0.3755 0.3588 0.5649 0.080 Uiso 1 1 calc .
H6B H 0.4353 0.4093 0.6079 0.080 Uiso 1 1 calc .
C7 C 0.8889(5) 0.8750(5) 0.2736(4) 0.039(2) Uani 1 1 d .
C8 C 0.9257(6) 0.9491(6) 0.2725(4) 0.047(2) Uani 1 1 d .
H8 H 0.9043 0.9728 0.2871 0.080 Uiso 1 1 calc .
C9 C 0.9935(4) 0.9870(8) 0.2500 0.045(3) Uani 1 2 d S
H9 H 1.0177 1.0354 0.2500 0.080 Uiso 1 2 calc S
C10 C 0.9216(3) 0.8433(7) 0.2500 0.040(3) Uani 1 2 d S
H10 H 0.8975 0.7950 0.2500 0.080 Uiso 1 2 calc S
C11 C 0.8176(5) 0.8390(5) 0.2997(4) 0.042(2) Uani 1 1 d .
C12 C 0.7323(6) 0.7727(6) 0.3562(5) 0.053(3) Uani 1 1 d .
C13 C 0.7120(6) 0.8082(5) 0.3194(4) 0.043(2) Uani 1 1 d .
C14 C 0.6446(6) 0.8001(6) 0.3241(5) 0.056(3) Uani 1 1 d .
H14 H 0.6315 0.8257 0.3000 0.080 Uiso 1 1 calc .
C15 C 0.5981(7) 0.7524(7) 0.3660(5) 0.067(3) Uani 1 1 d .
H15 H 0.5531 0.7446 0.3695 0.080 Uiso 1 1 calc .
C16 C 0.6215(7) 0.7170(7) 0.4022(6) 0.070(3) Uani 1 1 d .
H16 H 0.5909 0.6868 0.4306 0.080 Uiso 1 1 calc .
C17 C 0.6871(6) 0.7239(7) 0.3989(5) 0.057(3) Uani 1 1 d .
H17 H 0.7004 0.6983 0.4228 0.080 Uiso 1 1 calc .
N5 N 0.7654(12) 0.9560(12) 0.4220(11) 0.080 Uiso 0.50 1 d P
C18 C 0.7091(16) 0.9199(16) 0.4600(13) 0.080 Uiso 0.50 1 d P
C19 C 0.7500(16) 0.9889(16) 0.3900(13) 0.080 Uiso 0.50 1 d P
C20 C 0.8114(16) 0.9345(16) 0.4368(13) 0.080 Uiso 0.50 1 d P
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
Cu2 I1 Cu2 59.78(5) . 12_556
Cu2 I1 Cu1 58.55(4) . .
Cu2 I1 Cu1 57.31(4) 12_556 .
Cu1 I2 Cu1 57.49(5) . 12_556
Cu1 I2 Cu2 57.75(4) . .
Cu1 I2 Cu2 56.27(4) 12_556 .
N1 Cu1 Cu2 141.6(3) . 12_556
N1 Cu1 Cu1 146.5(2) . 12_556
Cu2 Cu1 Cu1 61.08(5) 12_556 12_556
N1 Cu1 Cu2 145.1(3) . .
Cu2 Cu1 Cu2 61.42(6) 12_556 .
Cu1 Cu1 Cu2 59.21(5) 12_556 .
N1 Cu1 I2 104.4(2) . .
Cu2 Cu1 I2 113.99(6) 12_556 .
Cu1 Cu1 I2 61.83(5) 12_556 .
Cu2 Cu1 I2 62.63(4) . .
N1 Cu1 I1 104.1(3) . .
Cu2 Cu1 I1 60.64(4) 12_556 .
Cu1 Cu1 I1 109.39(3) 12_556 .
Cu2 Cu1 I1 59.94(4) . .
I2 Cu1 I1 113.91(5) . .
N1 Cu1 I2 103.5(3) . 12_556
Cu2 Cu1 I2 62.83(5) 12_556 12_556
Cu1 Cu1 I2 60.68(5) 12_556 12_556
Cu2 Cu1 I2 111.46(6) . 12_556
I2 Cu1 I2 111.66(5) . 12_556
I1 Cu1 I2 117.42(5) . 12_556
N2 Cu2 Cu1 141.2(2) . 12_556
N2 Cu2 Cu1 143.8(2) . .
Cu1 Cu2 Cu1 59.71(6) 12_556 .
N2 Cu2 Cu2 149.9(2) . 12_556
Cu1 Cu2 Cu2 60.19(5) 12_556 12_556
Cu1 Cu2 Cu2 58.39(5) . 12_556
N2 Cu2 I1 107.6(2) . .
Cu1 Cu2 I1 111.08(6) 12_556 .
Cu1 Cu2 I1 61.51(4) . .
Cu2 Cu2 I1 60.21(5) 12_556 .
N2 Cu2 I1 106.7(2) . 12_556
Cu1 Cu2 I1 62.05(4) 12_556 12_556
Cu1 Cu2 I1 109.42(6) . 12_556
Cu2 Cu2 I1 60.02(5) 12_556 12_556
I1 Cu2 I1 110.78(5) . 12_556
N2 Cu2 I2 101.1(2) . .
Cu1 Cu2 I2 60.90(5) 12_556 .
Cu1 Cu2 I2 59.62(4) . .
Cu2 Cu2 I2 108.98(3) 12_556 .
I1 Cu2 I2 112.69(5) . .
I1 Cu2 I2 116.95(5) 12_556 .
N4 Cu3 N3 170.8(4) 6_655 .
C2 N1 C1 108.0(8) . .
C2 N1 C3 108.0(8) . .
C1 N1 C3 110.5(9) . .
C2 N1 Cu1 110.3(7) . .
C1 N1 Cu1 110.5(6) . .
C3 N1 Cu1 109.5(6) . .
C5 N2 C6 106.6(8) . .
C5 N2 C4 107.1(7) . .
C6 N2 C4 108.1(8) . .
C5 N2 Cu2 110.0(6) . .
C6 N2 Cu2 110.2(6) . .
C4 N2 Cu2 114.5(6) . .
C11 N3 C12 103.5(9) . .
C11 N3 Cu3 130.4(7) . .
C12 N3 Cu3 124.1(7) . .
C11 N4 C13 105.3(8) . .
C11 N4 Cu3 126.4(7) . 5_564
C13 N4 Cu3 128.2(7) . 5_564
N1 C1 C3 110.2(9) . 10_665
N1 C1 H1A 109.6 . .
C3 C1 H1A 109.6 10_665 .
N1 C1 H1B 109.6 . .
C3 C1 H1B 109.6 10_665 .
H1A C1 H1B 108.1 . .
N1 C2 C2 110.3(5) . 10_665
N1 C2 H2A 109.6 . .
C2 C2 H2A 109.6 10_665 .
N1 C2 H2B 109.6 . .
C2 C2 H2B 109.6 10_665 .
H2A C2 H2B 108.1 . .
N1 C3 C1 109.2(9) . 10_665
N1 C3 H3A 109.8 . .
C1 C3 H3A 109.8 10_665 .
N1 C3 H3B 109.8 . .
C1 C3 H3B 109.8 10_665 .
H3A C3 H3B 108.3 . .
N2 C4 C4 111.1(5) . 7_556
N2 C4 H4A 109.4 . .
C4 C4 H4A 109.4 7_556 .
N2 C4 H4B 109.4 . .
C4 C4 H4B 109.4 7_556 .
H4A C4 H4B 108.0 . .
N2 C5 C6 111.2(8) . 7_556
N2 C5 H5A 109.4 . .
C6 C5 H5A 109.4 7_556 .
N2 C5 H5B 109.4 . .
C6 C5 H5B 109.4 7_556 .
H5A C5 H5B 108.0 . .
N2 C6 C5 110.2(8) . 7_556
N2 C6 H6A 109.6 . .
C5 C6 H6A 109.6 7_556 .
N2 C6 H6B 109.6 . .
C5 C6 H6B 109.6 7_556 .
H6A C6 H6B 108.1 . .
C10 C7 C8 116.6(10) . .
C10 C7 C11 125.5(10) . .
C8 C7 C11 117.9(8) . .
C9 C8 C7 121.6(10) . .
C9 C8 H8 119.2 . .
C7 C8 H8 119.2 . .
C8 C9 C8 117.3(14) 11_655 .
C8 C9 H9 121.4 11_655 .
C8 C9 H9 121.4 . .
C7 C10 C7 126.3(14) 11_655 .
C7 C10 H10 116.9 11_655 .
C7 C10 H10 116.9 . .
N4 C11 N3 115.1(9) . .
N4 C11 C7 124.2(9) . .
N3 C11 C7 120.7(9) . .
C13 C12 N3 108.4(9) . .
C13 C12 C17 122.7(11) . .
N3 C12 C17 128.9(10) . .
C12 C13 N4 107.7(9) . .
C12 C13 C14 120.9(10) . .
N4 C13 C14 131.3(9) . .
C15 C14 C13 118.3(11) . .
C15 C14 H14 120.9 . .
C13 C14 H14 120.9 . .
C16 C15 C14 118.3(12) . .
C16 C15 H15 120.8 . .
C14 C15 H15 120.8 . .
C17 C16 C15 124.8(12) . .
C17 C16 H16 117.6 . .
C15 C16 H16 117.6 . .
C16 C17 C12 115.0(11) . .
C16 C17 H17 122.5 . .
C12 C17 H17 122.5 . .
C19 N5 C20 149(3) . .
C19 N5 C18 106(3) . .
C20 N5 C18 105(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu2 2.6559(15) .
I1 Cu2 2.6609(15) 12_556
I1 Cu1 2.6969(15) .
I2 Cu1 2.6701(15) .
I2 Cu1 2.6994(17) 12_556
I2 Cu2 2.7486(15) .
Cu1 N1 2.058(8) .
Cu1 Cu2 2.5694(18) 12_556
Cu1 Cu1 2.582(2) 12_556
Cu1 Cu2 2.6178(18) .
Cu1 I2 2.6994(17) 12_556
Cu2 N2 2.027(8) .
Cu2 Cu1 2.5694(18) 12_556
Cu2 Cu2 2.649(3) 12_556
Cu2 I1 2.6609(15) 12_556
Cu3 N4 1.887(8) 6_655
Cu3 N3 1.891(8) .
N1 C2 1.456(15) .
N1 C1 1.461(14) .
N1 C3 1.490(13) .
N2 C5 1.499(13) .
N2 C6 1.510(13) .
N2 C4 1.528(13) .
N3 C11 1.333(12) .
N3 C12 1.393(14) .
N4 C11 1.305(13) .
N4 C13 1.381(13) .
N4 Cu3 1.887(8) 5_564
C1 C3 1.560(14) 10_665
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C2 1.55(2) 10_665
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C1 1.560(14) 10_665
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C4 1.53(2) 7_556
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.564(15) 7_556
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C5 1.564(15) 7_556
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C10 1.349(11) .
C7 C8 1.427(14) .
C7 C11 1.492(14) .
C8 C9 1.402(14) .
C8 H8 0.9300 .
C9 C8 1.402(13) 11_655
C9 H9 0.9300 .
C10 C7 1.349(11) 11_655
C10 H10 0.9300 .
C12 C13 1.366(15) .
C12 C17 1.420(15) .
C13 C14 1.421(16) .
C14 C15 1.409(17) .
C14 H14 0.9300 .
C15 C16 1.399(18) .
C15 H15 0.9300 .
C16 C17 1.390(17) .
C16 H16 0.9300 .
C17 H17 0.9300 .
N5 C19 1.19(3) .
N5 C20 1.37(3) .
N5 C18 1.39(4) .
