#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:35:16 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229627 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/59/7045919.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_7045919
loop_
_publ_author_name
'Naskar, Sourenjit'
'Jana, Barun'
'Ghosh, Pradyut'
_publ_section_title
;
 Anion-dependent thermo-responsive supramolecular superstructures of
 Cu(ii) macrocycles.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5734
_journal_page_last               5742
_journal_paper_doi               10.1039/c8dt00683k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C52 H46 Cl4 Cu2 N20 O4'
_chemical_formula_weight         1283.97
_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
;
2017-11-26 deposited with the CCDC.
2018-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                110.571(6)
_cell_angle_beta                 96.276(6)
_cell_angle_gamma                99.532(6)
_cell_formula_units_Z            1
_cell_length_a                   10.180(4)
_cell_length_b                   13.691(4)
_cell_length_c                   13.928(4)
_cell_measurement_reflns_used    2820
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.79
_cell_measurement_theta_min      2.33
_cell_volume                     1762.6(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury 3.1'
_computing_publication_material  'Ortep 3v.2'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0799
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19860
_diffrn_reflns_theta_full        27.04
_diffrn_reflns_theta_max         27.04
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.8553
_exptl_absorpt_correction_T_min  0.7385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_platon_squeeze_details
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.857
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0524
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                5068
_reflns_number_total             7638
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt00683k2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7045918--7045923.cif.
;
_cod_original_cell_volume        1762.5(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7045919
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
Cu1 Cu 0.91631(4) -0.02936(3) 0.72937(3) 0.02730(14) Uani 1 1 d .
Cl1 Cl 1.16469(9) 0.04515(7) 0.77535(6) 0.0349(2) Uani 1 1 d .
N6 N 0.8802(3) 0.0755(2) 0.8619(2) 0.0264(6) Uani 1 1 d .
N7 N 0.8949(3) -0.1232(2) 0.8103(2) 0.0309(6) Uani 1 1 d .
N4 N 0.8364(3) 0.0345(2) 0.6339(2) 0.0292(6) Uani 1 1 d .
C11 C 0.7424(3) 0.1129(2) 0.5496(2) 0.0170(6) Uani 1 1 d .
N5 N 0.9227(3) -0.1425(2) 0.5896(2) 0.0271(6) Uani 1 1 d .
C13 C 0.8263(3) -0.0257(3) 0.5315(2) 0.0250(7) Uani 1 1 d .
N9 N 0.8470(3) -0.2439(2) 0.8701(2) 0.0400(8) Uani 1 1 d .
C22 C 0.8487(3) 0.0339(3) 0.9336(3) 0.0284(7) Uani 1 1 d .
N10 N 0.7848(3) 0.1180(2) 0.6459(2) 0.0323(6) Uani 1 1 d .
C14 C 0.8784(3) -0.1222(3) 0.5059(2) 0.0268(7) Uani 1 1 d .
C26 C 0.8866(4) 0.1793(3) 0.8850(3) 0.0341(8) Uani 1 1 d .
H26 H 0.9103 0.2085 0.8367 0.041 Uiso 1 1 calc R
C15 C 0.8850(3) -0.1869(3) 0.4052(3) 0.0340(8) Uani 1 1 d .
H15 H 0.8535 -0.1705 0.3487 0.041 Uiso 1 1 calc R
N2 N 0.4573(3) 0.2451(2) 0.5226(3) 0.0393(7) Uani 1 1 d .
H2 H 0.4320 0.2477 0.4627 0.047 Uiso 1 1 calc R
N1 N 0.3539(3) 0.4045(2) 0.4948(3) 0.0446(8) Uani 1 1 d .
C7 C 0.3704(4) 0.4043(3) 0.5917(3) 0.0424(9) Uani 1 1 d .
O2 O 0.4617(3) 0.3196(3) 0.6953(2) 0.0614(8) Uani 1 1 d .
N8 N 0.8916(3) -0.2251(2) 0.7896(2) 0.0388(7) Uani 1 1 d .
N3 N 0.3345(4) 0.4179(3) 0.3059(3) 0.0525(9) Uani 1 1 d .
H3 H 0.3786 0.3775 0.3252 0.063 Uiso 1 1 calc R
C18 C 0.9723(3) -0.2300(3) 0.5743(3) 0.0322(7) Uani 1 1 d .
H18 H 0.9999 -0.2464 0.6316 0.039 Uiso 1 1 calc R
C21 C 0.8536(3) -0.0779(3) 0.9012(3) 0.0286(7) Uani 1 1 d .
C25 C 0.8596(4) 0.2451(3) 0.9774(3) 0.0417(9) Uani 1 1 d .
H25 H 0.8664 0.3176 0.9918 0.050 Uiso 1 1 calc R
C12 C 0.7662(3) 0.0257(3) 0.4764(3) 0.0288(7) Uani 1 1 d .
H12 H 0.7463 0.0049 0.4044 0.035 Uiso 1 1 calc R
C8 C 0.4353(4) 0.3182(3) 0.6073(3) 0.0449(10) Uani 1 1 d .
C17 C 0.9840(4) -0.2964(3) 0.4775(3) 0.0399(9) Uani 1 1 d .
H17 H 1.0218 -0.3554 0.4698 0.048 Uiso 1 1 calc R
C23 C 0.8180(4) 0.0934(3) 1.0265(3) 0.0404(9) Uani 1 1 d .
H23 H 0.7951 0.0626 1.0739 0.048 Uiso 1 1 calc R
C10 C 0.6746(3) 0.1937(3) 0.5352(3) 0.0317(8) Uani 1 1 d .
H10A H 0.6925 0.2035 0.4718 0.038 Uiso 1 1 calc R
H10B H 0.7100 0.2613 0.5933 0.038 Uiso 1 1 calc R
C3 C 0.2984(4) 0.4827(3) 0.4817(4) 0.0468(10) Uani 1 1 d .
C16 C 0.9387(4) -0.2750(3) 0.3904(3) 0.0392(9) Uani 1 1 d .
H16 H 0.9449 -0.3196 0.3238 0.047 Uiso 1 1 calc R
C9 C 0.5235(3) 0.1604(3) 0.5282(3) 0.0397(9) Uani 1 1 d .
H9A H 0.4868 0.0959 0.4668 0.048 Uiso 1 1 calc R
H9B H 0.5058 0.1448 0.5890 0.048 Uiso 1 1 calc R
C24 C 0.8220(4) 0.2011(3) 1.0483(3) 0.0475(10) Uani 1 1 d .
H24 H 0.7996 0.2432 1.1102 0.057 Uiso 1 1 calc R
C2 C 0.2783(4) 0.4848(3) 0.3744(4) 0.0506(11) Uani 1 1 d .
C20 C 0.8216(4) -0.1557(3) 0.9402(3) 0.0382(9) Uani 1 1 d .
H20 H 0.7894 -0.1492 1.0016 0.046 Uiso 1 1 calc R
C19 C 0.8177(4) -0.3535(3) 0.8640(4) 0.0546(12) Uani 1 1 d .
H19A H 0.8236 -0.3542 0.9337 0.065 Uiso 1 1 calc R
H19B H 0.8842 -0.3903 0.8310 0.065 Uiso 1 1 calc R
C6 C 0.3341(4) 0.4759(3) 0.6746(4) 0.0507(11) Uani 1 1 d .
H6 H 0.3466 0.4711 0.7398 0.061 Uiso 1 1 calc R
C4 C 0.2604(5) 0.5587(3) 0.5624(4) 0.0585(13) Uani 1 1 d .
H4 H 0.2227 0.6116 0.5502 0.070 Uiso 1 1 calc R
C1 C 0.3230(5) 0.4112(3) 0.1984(4) 0.0557(12) Uani 1 1 d .
H1A H 0.3891 0.3735 0.1658 0.067 Uiso 1 1 calc R
H1B H 0.3432 0.4827 0.1979 0.067 Uiso 1 1 calc R
C5 C 0.2776(5) 0.5566(3) 0.6593(4) 0.0629(13) Uani 1 1 d .
H5 H 0.2525 0.6076 0.7143 0.075 Uiso 1 1 calc R
O1 O 0.2160(3) 0.5470(2) 0.3553(3) 0.0646(9) Uani 1 1 d .
Cl2 Cl 0.43729(12) 0.18825(11) 0.27663(10) 0.0631(3) 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 0.0033 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'
Cl Cl 0.1484 0.1585 '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_3
N7 Cu1 N4 150.54(12) .
N7 Cu1 N6 80.75(11) .
N4 Cu1 N6 96.23(11) .
N7 Cu1 N5 98.25(11) .
N4 Cu1 N5 80.49(11) .
N6 Cu1 N5 171.59(11) .
N7 Cu1 Cl1 101.41(9) .
N4 Cu1 Cl1 108.04(9) .
N6 Cu1 Cl1 93.32(8) .
N5 Cu1 Cl1 95.06(8) .
C26 N6 C22 118.3(3) .
C26 N6 Cu1 126.6(2) .
C22 N6 Cu1 115.1(2) .
N8 N7 C21 111.1(3) .
N8 N7 Cu1 134.6(2) .
C21 N7 Cu1 113.3(2) .
N10 N4 C13 111.2(3) .
N10 N4 Cu1 135.4(2) .
C13 N4 Cu1 113.3(2) .
N10 C11 C12 111.6(3) .
N10 C11 C10 119.8(3) .
C12 C11 C10 128.6(3) .
C18 N5 C14 118.1(3) .
C18 N5 Cu1 126.7(2) .
C14 N5 Cu1 115.1(2) .
N4 C13 C12 106.7(3) .
N4 C13 C14 117.5(3) .
C12 C13 C14 135.8(3) .
C20 N9 N8 111.9(3) .
C20 N9 C19 129.6(4) .
N8 N9 C19 118.0(3) .
N6 C22 C23 122.5(3) .
N6 C22 C21 112.6(3) .
C23 C22 C21 124.9(3) .
N4 N10 C11 105.7(3) .
N5 C14 C15 122.7(3) .
N5 C14 C13 113.4(3) .
C15 C14 C13 123.9(3) .
N6 C26 C25 122.7(3) .
C16 C15 C14 118.9(3) .
C8 N2 C9 121.5(3) .
C7 N1 C3 116.0(4) .
N1 C7 C6 124.6(4) .
N1 C7 C8 116.3(4) .
C6 C7 C8 119.1(4) .
N7 N8 N9 105.0(3) .
C2 N3 C1 121.4(4) .
N5 C18 C17 122.5(3) .
N7 C21 C20 107.3(3) .
N7 C21 C22 117.6(3) .
C20 C21 C22 135.1(3) .
C26 C25 C24 118.5(4) .
C11 C12 C13 104.8(3) .
O2 C8 N2 124.7(4) .
O2 C8 C7 118.6(4) .
N2 C8 C7 116.6(4) .
C18 C17 C16 119.5(3) .
C22 C23 C24 118.3(3) .
C11 C10 C9 110.5(3) .
N1 C3 C4 122.6(4) .
N1 C3 C2 117.3(4) .
C4 C3 C2 120.1(4) .
C15 C16 C17 118.4(3) .
N2 C9 C10 110.4(3) .
C25 C24 C23 119.5(3) .
O1 C2 N3 124.4(5) .
O1 C2 C3 120.3(4) .
N3 C2 C3 115.4(3) .
N9 C20 C21 104.8(3) .
N9 C19 C1 110.4(3) 2_656
C7 C6 C5 118.3(4) .
C5 C4 C3 120.3(4) .
N3 C1 C19 111.6(4) 2_656
C4 C5 C6 118.2(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N7 1.988(3) .
Cu1 N4 2.002(3) .
Cu1 N6 2.016(3) .
Cu1 N5 2.033(3) .
Cu1 Cl1 2.4852(13) .
N6 C26 1.331(4) .
N6 C22 1.354(4) .
N7 N8 1.315(4) .
N7 C21 1.347(4) .
N4 N10 1.302(4) .
N4 C13 1.355(4) .
C11 N10 1.337(4) .
C11 C12 1.349(4) .
C11 C10 1.455(4) .
N5 C18 1.333(4) .
N5 C14 1.340(4) .
C13 C12 1.370(4) .
C13 C14 1.448(4) .
N9 C20 1.344(5) .
N9 N8 1.343(4) .
N9 C19 1.451(5) .
C22 C23 1.366(5) .
C22 C21 1.447(5) .
C14 C15 1.388(4) .
C26 C25 1.373(5) .
C15 C16 1.365(5) .
N2 C8 1.321(5) .
N2 C9 1.454(4) .
N1 C7 1.343(5) .
N1 C3 1.346(5) .
C7 C6 1.359(6) .
C7 C8 1.510(5) .
O2 C8 1.219(5) .
N3 C2 1.325(6) .
N3 C1 1.458(6) .
C18 C17 1.367(5) .
C21 C20 1.367(5) .
C25 C24 1.382(6) .
C17 C16 1.394(6) .
C23 C24 1.389(6) .
C10 C9 1.513(5) .
C3 C4 1.379(6) .
C3 C2 1.497(6) .
C2 O1 1.224(5) .
C19 C1 1.517(6) 2_656
C6 C5 1.395(6) .
C4 C5 1.353(7) .
C1 C19 1.517(6) 2_656
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
_platon_squeeze_void_content
1 0.053 0.491 1.000 472 154 ' '
2 0.252 0.814 0.724 15 10 ' '
3 0.748 0.186 0.275 17 10 ' '
