#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:45:25 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262568 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/21/7242100.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_7242100
loop_
_publ_author_name
'Liu, Guocheng'
'Zhao, Jing'
'Liang, Shuang'
'Li, Yan'
'Chang, Zhihan'
'Wang, Xiuli'
'Chen, Baokuan'
_publ_section_title
;
 Ten polytorsional-amide-induced helical-based coordination polymers with
 difunctional electrochemical activities
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1263
_journal_page_last               1271
_journal_paper_doi               10.1039/D0CE01754J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C33 H36 Cu N4 O7'
_chemical_formula_weight         664.20
_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_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
;
2020-12-01 deposited with the CCDC.	2021-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                93.977(2)
_cell_angle_beta                 105.839(2)
_cell_angle_gamma                95.628(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2388(8)
_cell_length_b                   11.4778(8)
_cell_length_c                   12.7315(10)
_cell_measurement_reflns_used    1289
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.67
_cell_volume                     1564.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0382
_diffrn_reflns_av_unetI/netI     0.0844
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9008
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.9218
_exptl_absorpt_correction_T_min  0.8955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0547
_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)+(0.0682P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                3659
_reflns_number_total             5513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce01754j2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7242094--7242103.cif.
;
_cod_database_code               7242100
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 -0.33297(5) 0.19003(4) 0.51328(4) 0.02965(18) Uani 1 1 d . . .
O1W O -0.3545(3) 0.0050(2) 0.4378(2) 0.0434(8) Uani 1 1 d . . .
H1WA H -0.2986 -0.0127 0.4081 0.052 Uiso 1 1 d R . .
H1WB H -0.4212 -0.0396 0.4053 0.052 Uiso 1 1 d R . .
O1 O -0.2344(3) 0.2688(2) 0.4280(2) 0.0385(7) Uani 1 1 d . . .
N1 N -0.1714(3) 0.1675(3) 0.6221(3) 0.0313(8) Uani 1 1 d . . .
C1 C 0.5715(4) 0.2523(4) 0.6758(3) 0.0331(10) Uani 1 1 d . . .
N2 N 0.2012(3) 0.0148(3) 0.8757(3) 0.0331(9) Uani 1 1 d . . .
H2C H 0.2185 -0.0365 0.8313 0.040 Uiso 1 1 calc R . .
O2 O -0.2336(3) 0.1170(3) 0.3101(3) 0.0517(9) Uani 1 1 d . . .
C2 C 0.4833(4) 0.2592(4) 0.7458(4) 0.0468(12) Uani 1 1 d . . .
H2A H 0.5293 0.2927 0.8194 0.056 Uiso 1 1 calc R . .
H2B H 0.4460 0.1805 0.7504 0.056 Uiso 1 1 calc R . .
O3 O 0.6429(3) 0.3404(2) 0.6721(3) 0.0425(8) Uani 1 1 d . . .
N3 N 0.2141(3) -0.5349(3) 1.1455(3) 0.0368(9) Uani 1 1 d . . .
H3C H 0.2306 -0.4773 1.1961 0.044 Uiso 1 1 calc R . .
C3 C 0.3766(4) 0.3374(4) 0.6965(4) 0.0499(13) Uani 1 1 d . . .
H3A H 0.3319 0.3533 0.7502 0.060 Uiso 1 1 calc R . .
H3B H 0.4140 0.4122 0.6820 0.060 Uiso 1 1 calc R . .
O4 O 0.5668(2) 0.1547(2) 0.6174(2) 0.0334(7) Uani 1 1 d . . .
N4 N 0.5120(3) -0.7641(3) 1.4084(3) 0.0302(8) Uani 1 1 d . . .
C4 C 0.2851(4) 0.2778(4) 0.5911(4) 0.0525(13) Uani 1 1 d . . .
H4A H 0.2418 0.2068 0.6069 0.063 Uiso 1 1 calc R . .
H4B H 0.3307 0.2552 0.5398 0.063 Uiso 1 1 calc R . .
O5 O 0.1673(3) 0.0519(2) 1.0398(2) 0.0452(8) Uani 1 1 d . . .
C5 C 0.1897(5) 0.3581(4) 0.5380(4) 0.0578(15) Uani 1 1 d . . .
H5A H 0.2311 0.4216 0.5096 0.069 Uiso 1 1 calc R . .
H5B H 0.1553 0.3926 0.5932 0.069 Uiso 1 1 calc R . .
O6 O 0.1878(3) -0.5873(2) 0.9650(2) 0.0457(8) Uani 1 1 d . . .
C6 C 0.0830(5) 0.2911(4) 0.4441(4) 0.0544(14) Uani 1 1 d . . .
H6A H 0.0390 0.2304 0.4735 0.065 Uiso 1 1 calc R . .
H6B H 0.1181 0.2528 0.3911 0.065 Uiso 1 1 calc R . .
C7 C -0.0110(5) 0.3721(4) 0.3847(4) 0.0563(14) Uani 1 1 d . . .
H7A H -0.0405 0.4158 0.4385 0.068 Uiso 1 1 calc R . .
H7B H 0.0313 0.4283 0.3494 0.068 Uiso 1 1 calc R . .
C8 C -0.1228(4) 0.3028(4) 0.2983(4) 0.0468(12) Uani 1 1 d . . .
H8A H -0.1734 0.3578 0.2580 0.056 Uiso 1 1 calc R . .
H8B H -0.0929 0.2561 0.2466 0.056 Uiso 1 1 calc R . .
C9 C -0.2034(4) 0.2220(4) 0.3478(4) 0.0346(11) Uani 1 1 d . . .
C10 C -0.0879(4) 0.2600(4) 0.6682(4) 0.0381(11) Uani 1 1 d . . .
H10A H -0.1077 0.3344 0.6510 0.046 Uiso 1 1 calc R . .
C11 C 0.0257(4) 0.2511(4) 0.7399(3) 0.0334(10) Uani 1 1 d . . .
H11A H 0.0804 0.3186 0.7707 0.040 Uiso 1 1 calc R . .
C12 C 0.0591(4) 0.1415(3) 0.7664(3) 0.0271(9) Uani 1 1 d . . .
C13 C -0.0268(4) 0.0474(4) 0.7187(4) 0.0516(14) Uani 1 1 d . . .
H13A H -0.0091 -0.0280 0.7342 0.062 Uiso 1 1 calc R . .
C14 C -0.1393(4) 0.0627(4) 0.6477(4) 0.0492(13) Uani 1 1 d . . .
H14A H -0.1956 -0.0035 0.6162 0.059 Uiso 1 1 calc R . .
C15 C 0.1847(4) 0.1316(3) 0.8433(4) 0.0360(11) Uani 1 1 d . . .
H15A H 0.2483 0.1562 0.8082 0.043 Uiso 1 1 calc R . .
H15B H 0.1974 0.1854 0.9087 0.043 Uiso 1 1 calc R . .
C16 C 0.1905(4) -0.0163(3) 0.9723(3) 0.0296(10) Uani 1 1 d . . .
C17 C 0.2048(4) -0.1428(3) 0.9921(3) 0.0272(9) Uani 1 1 d . . .
C18 C 0.1158(4) -0.2015(4) 1.0292(3) 0.0349(11) Uani 1 1 d . . .
H18A H 0.0525 -0.1617 1.0428 0.042 Uiso 1 1 calc R . .
C19 C 0.1169(4) -0.3211(3) 1.0476(3) 0.0324(10) Uani 1 1 d . . .
H19A H 0.0563 -0.3588 1.0750 0.039 Uiso 1 1 calc R . .
C20 C 0.2074(4) -0.3816(3) 1.0251(3) 0.0288(10) Uani 1 1 d . . .
C21 C 0.3020(4) -0.3246(3) 0.9848(3) 0.0277(9) Uani 1 1 d . . .
C22 C 0.3037(3) -0.2023(3) 0.9719(3) 0.0280(10) Uani 1 1 d . . .
C23 C 0.4066(4) -0.1450(4) 0.9440(4) 0.0385(11) Uani 1 1 d . . .
H23A H 0.4110 -0.0645 0.9380 0.046 Uiso 1 1 calc R . .
C24 C 0.4986(4) -0.2037(4) 0.9257(4) 0.0510(13) Uani 1 1 d . . .
H24A H 0.5655 -0.1635 0.9084 0.061 Uiso 1 1 calc R . .
C25 C 0.4931(4) -0.3253(4) 0.9330(5) 0.0541(14) Uani 1 1 d . . .
H25A H 0.5554 -0.3658 0.9184 0.065 Uiso 1 1 calc R . .
C26 C 0.3981(4) -0.3842(4) 0.9610(4) 0.0423(12) Uani 1 1 d . . .
H26A H 0.3955 -0.4650 0.9647 0.051 Uiso 1 1 calc R . .
C27 C 0.2031(3) -0.5120(3) 1.0414(4) 0.0291(10) Uani 1 1 d . . .
C28 C 0.1988(4) -0.6547(4) 1.1748(4) 0.0394(11) Uani 1 1 d . . .
H28A H 0.1804 -0.7084 1.1086 0.047 Uiso 1 1 calc R . .
H28B H 0.1273 -0.6638 1.2036 0.047 Uiso 1 1 calc R . .
C29 C 0.3094(4) -0.6903(3) 1.2579(3) 0.0283(9) Uani 1 1 d . . .
C30 C 0.3164(4) -0.8077(4) 1.2722(3) 0.0357(11) Uani 1 1 d . . .
H30A H 0.2529 -0.8644 1.2311 0.043 Uiso 1 1 calc R . .
C31 C 0.4173(4) -0.8405(4) 1.3472(4) 0.0368(11) Uani 1 1 d . . .
H31A H 0.4197 -0.9201 1.3558 0.044 Uiso 1 1 calc R . .
C32 C 0.5043(4) -0.6509(4) 1.3959(4) 0.0424(12) Uani 1 1 d . . .
H32A H 0.5690 -0.5960 1.4381 0.051 Uiso 1 1 calc R . .
C33 C 0.4054(4) -0.6108(4) 1.3235(4) 0.0401(12) Uani 1 1 d . . .
H33A H 0.4033 -0.5305 1.3189 0.048 Uiso 1 1 calc R . .
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'
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
_geom_angle_publ_flag
O1 Cu1 O4 164.27(11) . 1_455 ?
O1 Cu1 N1 87.74(13) . . ?
O4 Cu1 N1 93.26(13) 1_455 . ?
O1 Cu1 N4 88.52(13) . 1_464 ?
O4 Cu1 N4 88.56(13) 1_455 1_464 ?
N1 Cu1 N4 172.39(13) . 1_464 ?
O1 Cu1 O1W 100.22(12) . . ?
O4 Cu1 O1W 95.45(11) 1_455 . ?
N1 Cu1 O1W 91.22(12) . . ?
N4 Cu1 O1W 95.97(12) 1_464 . ?
C9 O1 Cu1 126.4(3) . . ?
C14 N1 C10 116.6(4) . . ?
C14 N1 Cu1 123.3(3) . . ?
C10 N1 Cu1 120.1(3) . . ?
O3 C1 O4 121.5(4) . . ?
O3 C1 C2 120.0(4) . . ?
O4 C1 C2 118.3(4) . . ?
C16 N2 C15 122.2(3) . . ?
C1 C2 C3 111.3(4) . . ?
C27 N3 C28 121.8(4) . . ?
C4 C3 C2 112.2(4) . . ?
C1 O4 Cu1 106.3(3) . 1_655 ?
C32 N4 C31 116.8(3) . . ?
C32 N4 Cu1 118.7(3) . 1_646 ?
C31 N4 Cu1 124.4(3) . 1_646 ?
C3 C4 C5 112.0(4) . . ?
C4 C5 C6 112.0(4) . . ?
C5 C6 C7 112.9(4) . . ?
C8 C7 C6 112.4(4) . . ?
C9 C8 C7 112.9(4) . . ?
O2 C9 O1 124.4(4) . . ?
O2 C9 C8 120.0(4) . . ?
O1 C9 C8 115.6(4) . . ?
N1 C10 C11 123.3(4) . . ?
C10 C11 C12 120.0(4) . . ?
C13 C12 C11 116.3(4) . . ?
C13 C12 C15 123.8(4) . . ?
C11 C12 C15 119.9(4) . . ?
C12 C13 C14 120.7(4) . . ?
N1 C14 C13 123.1(4) . . ?
N2 C15 C12 114.2(3) . . ?
O5 C16 N2 122.6(4) . . ?
O5 C16 C17 121.4(4) . . ?
N2 C16 C17 115.9(4) . . ?
C18 C17 C22 119.8(4) . . ?
C18 C17 C16 116.4(4) . . ?
C22 C17 C16 123.7(4) . . ?
C17 C18 C19 121.7(4) . . ?
C20 C19 C18 119.8(4) . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 C27 118.6(4) . . ?
C21 C20 C27 120.7(4) . . ?
C26 C21 C22 118.5(4) . . ?
C26 C21 C20 122.4(4) . . ?
C22 C21 C20 119.0(4) . . ?
C23 C22 C21 117.8(4) . . ?
C23 C22 C17 123.4(4) . . ?
C21 C22 C17 118.8(4) . . ?
C24 C23 C22 122.0(4) . . ?
C23 C24 C25 119.9(4) . . ?
C26 C25 C24 120.7(4) . . ?
C25 C26 C21 121.0(4) . . ?
O6 C27 N3 124.1(4) . . ?
O6 C27 C20 121.8(4) . . ?
N3 C27 C20 114.0(4) . . ?
N3 C28 C29 115.3(3) . . ?
C30 C29 C33 116.9(4) . . ?
C30 C29 C28 119.6(4) . . ?
C33 C29 C28 123.5(4) . . ?
C31 C30 C29 119.8(4) . . ?
N4 C31 C30 123.3(4) . . ?
N4 C32 C33 123.3(4) . . ?
C32 C33 C29 119.8(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.954(3) . ?
Cu1 O4 1.998(3) 1_455 ?
Cu1 N1 2.013(3) . ?
Cu1 N4 2.026(3) 1_464 ?
Cu1 O1W 2.232(3) . ?
O1 C9 1.268(5) . ?
N1 C14 1.326(5) . ?
N1 C10 1.330(5) . ?
C1 O3 1.240(5) . ?
C1 O4 1.289(5) . ?
C1 C2 1.507(6) . ?
N2 C16 1.337(5) . ?
N2 C15 1.444(5) . ?
O2 C9 1.245(5) . ?
C2 C3 1.587(6) . ?
N3 C27 1.344(5) . ?
N3 C28 1.455(5) . ?
C3 C4 1.519(6) . ?
O4 Cu1 1.998(3) 1_655 ?
N4 C32 1.328(5) . ?
N4 C31 1.334(5) . ?
N4 Cu1 2.026(3) 1_646 ?
C4 C5 1.530(6) . ?
O5 C16 1.220(5) . ?
C5 C6 1.538(6) . ?
O6 C27 1.219(5) . ?
C6 C7 1.551(6) . ?
C7 C8 1.533(6) . ?
C8 C9 1.518(6) . ?
C10 C11 1.370(5) . ?
C11 C12 1.385(5) . ?
C12 C13 1.360(6) . ?
C12 C15 1.503(5) . ?
C13 C14 1.374(6) . ?
C16 C17 1.507(5) . ?
C17 C18 1.360(6) . ?
C17 C22 1.431(5) . ?
C18 C19 1.409(5) . ?
C19 C20 1.367(5) . ?
C20 C21 1.425(6) . ?
C20 C27 1.523(5) . ?
C21 C26 1.421(5) . ?
C21 C22 1.423(5) . ?
C22 C23 1.416(6) . ?
C23 C24 1.349(6) . ?
C24 C25 1.402(6) . ?
C25 C26 1.350(6) . ?
C28 C29 1.507(5) . ?
C29 C30 1.380(5) . ?
C29 C33 1.379(6) . ?
C30 C31 1.372(5) . ?
C32 C33 1.377(6) . ?
