#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:35:16 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229627 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/59/7045921.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_7045921
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            'C50 H46 Cu2 N22 O12 S2'
_chemical_formula_weight         1338.29
_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                113.317(7)
_cell_angle_beta                 97.646(8)
_cell_angle_gamma                97.790(8)
_cell_formula_units_Z            1
_cell_length_a                   10.431(3)
_cell_length_b                   13.604(4)
_cell_length_c                   14.523(4)
_cell_measurement_reflns_used    2532
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.12
_cell_measurement_theta_min      2.28
_cell_volume                     1835.2(9)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20429
_diffrn_reflns_theta_full        24.12
_diffrn_reflns_theta_max         24.12
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  0.8727
_exptl_absorpt_correction_T_min  0.7671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             686
_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         0.420
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.803
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.803
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0486
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                4028
_reflns_number_total             5792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt00683k2.cif
_cod_data_source_block           4
_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_sg_symbol_H-M      P-1
_cod_database_code               7045921
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 0.95766(5) -0.01425(4) 0.73454(3) 0.02629(17) Uani 1 1 d .
S1 S 1.25341(9) 0.05351(9) 0.79942(7) 0.0316(3) Uani 1 1 d .
N1 N 0.8534(3) 0.0375(3) 0.6365(2) 0.0307(8) Uani 1 1 d .
O3 O 1.1394(2) 0.0698(2) 0.73796(19) 0.0315(7) Uani 1 1 d .
N3 N 0.9361(3) 0.1036(2) 0.8622(2) 0.0251(7) Uani 1 1 d .
N7 N 0.8162(3) -0.2171(3) 0.8605(3) 0.0355(8) Uani 1 1 d .
N4 N 0.8933(3) -0.1054(3) 0.8043(2) 0.0283(8) Uani 1 1 d .
N6 N 0.7478(3) 0.1016(3) 0.5456(2) 0.0272(7) Uani 1 1 d .
C4 C 0.8834(4) 0.0713(3) 0.9281(3) 0.0287(9) Uani 1 1 d .
N5 N 0.7969(3) 0.1200(3) 0.6435(2) 0.0315(8) Uani 1 1 d .
O5 O 1.2068(3) -0.0346(2) 0.8278(2) 0.0423(8) Uani 1 1 d .
N2 N 0.9550(3) -0.1368(3) 0.5996(2) 0.0278(8) Uani 1 1 d .
N10 N 0.4594(3) 0.2267(3) 0.5174(3) 0.0353(9) Uani 1 1 d .
H10 H 0.4402 0.2331 0.4609 0.042 Uiso 1 1 calc R
C5 C 0.8581(4) 0.1452(4) 1.0170(3) 0.0377(11) Uani 1 1 d .
H5 H 0.8219 0.1214 1.0616 0.045 Uiso 1 1 calc R
C9 C 1.0103(4) -0.2243(3) 0.5889(3) 0.0355(10) Uani 1 1 d .
H9 H 1.0466 -0.2321 0.6470 0.043 Uiso 1 1 calc R
O1 O 0.4404(3) 0.2888(3) 0.6835(3) 0.0492(8) Uani 1 1 d .
C13 C 0.9014(3) -0.1262(3) 0.5155(3) 0.0240(9) Uani 1 1 d .
C14 C 0.8433(3) -0.0308(3) 0.5367(3) 0.0253(9) Uani 1 1 d .
C10 C 1.0137(4) -0.3014(3) 0.4940(3) 0.0401(11) Uani 1 1 d .
H10A H 1.0506 -0.3617 0.4878 0.048 Uiso 1 1 calc R
N9 N 0.3645(3) 0.3902(3) 0.4987(3) 0.0405(10) Uani 1 1 d .
N8 N 0.8673(3) -0.2105(3) 0.7835(3) 0.0343(8) Uani 1 1 d .
N11 N 0.3631(4) 0.3968(4) 0.3180(3) 0.0526(12) Uani 1 1 d .
H11 H 0.3944 0.3515 0.3379 0.063 Uiso 1 1 calc R
O2 O 0.2732(4) 0.5474(3) 0.3657(3) 0.0794(14) Uani 1 1 d .
C12 C 0.9058(4) -0.2005(3) 0.4183(3) 0.0314(10) Uani 1 1 d .
H12 H 0.8712 -0.1908 0.3608 0.038 Uiso 1 1 calc R
C8 C 0.9647(4) 0.2108(3) 0.8846(3) 0.0329(10) Uani 1 1 d .
H8 H 1.0016 0.2334 0.8395 0.039 Uiso 1 1 calc R
C2 C 0.8068(4) -0.1188(4) 0.9301(3) 0.0378(10) Uani 1 1 d .
H2 H 0.7731 -0.1034 0.9893 0.045 Uiso 1 1 calc R
C18 C 0.4266(4) 0.2953(4) 0.6009(4) 0.0391(11) Uani 1 1 d .
C23 C 0.3201(4) 0.4740(4) 0.4863(4) 0.0489(13) Uani 1 1 d .
C17 C 0.5269(4) 0.1412(3) 0.5196(4) 0.0344(10) Uani 1 1 d .
H17A H 0.4917 0.0748 0.4576 0.041 Uiso 1 1 calc R
H17B H 0.5126 0.1259 0.5777 0.041 Uiso 1 1 calc R
C7 C 0.9406(4) 0.2885(3) 0.9731(3) 0.0358(10) Uani 1 1 d .
H7 H 0.9605 0.3625 0.9874 0.043 Uiso 1 1 calc R
C15 C 0.7737(4) 0.0093(3) 0.4778(3) 0.0268(9) Uani 1 1 d .
H15 H 0.7496 -0.0206 0.4068 0.032 Uiso 1 1 calc R
C19 C 0.3699(4) 0.3866(3) 0.5885(4) 0.0388(11) Uani 1 1 d .
C6 C 0.8871(4) 0.2549(4) 1.0392(3) 0.0376(11) Uani 1 1 d .
H6 H 0.8703 0.3060 1.0990 0.045 Uiso 1 1 calc R
C3 C 0.8585(4) -0.0468(3) 0.8935(3) 0.0277(9) Uani 1 1 d .
C1 C 0.7719(4) -0.3261(4) 0.8577(4) 0.0442(12) Uani 1 1 d .
H1A H 0.7666 -0.3187 0.9263 0.053 Uiso 1 1 calc R
H1B H 0.8358 -0.3710 0.8340 0.053 Uiso 1 1 calc R
C24 C 0.3176(5) 0.4762(4) 0.3849(5) 0.0586(16) Uani 1 1 d .
C16 C 0.6734(4) 0.1772(3) 0.5281(3) 0.0326(10) Uani 1 1 d .
H16A H 0.6878 0.1825 0.4655 0.039 Uiso 1 1 calc R
H16B H 0.7051 0.2492 0.5842 0.039 Uiso 1 1 calc R
C11 C 0.9624(4) -0.2891(3) 0.4085(3) 0.0400(11) Uani 1 1 d .
H11A H 0.9656 -0.3404 0.3438 0.048 Uiso 1 1 calc R
C20 C 0.3307(4) 0.4639(4) 0.6701(4) 0.0497(13) Uani 1 1 d .
H20 H 0.3335 0.4575 0.7318 0.060 Uiso 1 1 calc R
C21 C 0.2877(5) 0.5500(4) 0.6578(5) 0.0565(14) Uani 1 1 d .
H21 H 0.2611 0.6031 0.7109 0.068 Uiso 1 1 calc R
C25 C 0.3633(5) 0.3820(4) 0.2135(4) 0.0570(15) Uani 1 1 d .
H25A H 0.4275 0.3383 0.1876 0.068 Uiso 1 1 calc R
H25B H 0.3905 0.4529 0.2131 0.068 Uiso 1 1 calc R
C22 C 0.2850(5) 0.5556(4) 0.5663(5) 0.0620(17) Uani 1 1 d .
H22 H 0.2594 0.6146 0.5574 0.074 Uiso 1 1 calc R
O4 O 1.3530(3) 0.0259(3) 0.7370(2) 0.0459(8) Uani 1 1 d .
O7 O 1.3062(3) 0.1559(2) 0.8928(2) 0.0424(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 0.0033 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'
S S 0.1246 0.1234 '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
N3 Cu1 N4 81.07(13) .
N3 Cu1 N2 172.85(12) .
N4 Cu1 N2 97.49(13) .
N3 Cu1 O3 93.03(12) .
N4 Cu1 O3 135.04(12) .
N2 Cu1 O3 92.90(12) .
N3 Cu1 N1 95.53(13) .
N4 Cu1 N1 130.25(13) .
N2 Cu1 N1 80.00(13) .
O3 Cu1 N1 94.59(12) .
O4 S1 O5 111.13(19) .
O4 S1 O7 110.89(18) .
O5 S1 O7 109.60(17) .
O4 S1 O3 108.16(16) .
O5 S1 O3 108.47(17) .
O7 S1 O3 108.50(17) .
N5 N1 C14 110.2(3) .
N5 N1 Cu1 137.9(2) .
C14 N1 Cu1 111.9(3) .
S1 O3 Cu1 114.83(16) .
C8 N3 C4 119.1(3) .
C8 N3 Cu1 124.7(3) .
C4 N3 Cu1 116.2(3) .
N8 N7 C2 112.5(3) .
N8 N7 C1 118.7(4) .
C2 N7 C1 128.6(4) .
N8 N4 C3 110.1(3) .
N8 N4 Cu1 136.6(3) .
C3 N4 Cu1 113.2(3) .
C15 N6 N5 111.9(3) .
C15 N6 C16 129.6(3) .
N5 N6 C16 118.5(3) .
N3 C4 C5 121.6(4) .
N3 C4 C3 112.6(3) .
C5 C4 C3 125.8(4) .
N1 N5 N6 105.4(3) .
C13 N2 C9 119.2(3) .
C13 N2 Cu1 116.5(3) .
C9 N2 Cu1 124.2(3) .
C18 N10 C17 121.3(4) .
C4 C5 C6 119.0(4) .
N2 C9 C10 121.3(4) .
N2 C13 C12 121.4(4) .
N2 C13 C14 114.1(3) .
C12 C13 C14 124.4(4) .
N1 C14 C15 107.9(3) .
N1 C14 C13 117.3(3) .
C15 C14 C13 134.8(3) .
C11 C10 C9 119.5(4) .
C19 N9 C23 118.1(4) .
N4 N8 N7 105.6(3) .
C24 N11 C25 123.9(4) .
C11 C12 C13 118.7(4) .
N3 C8 C7 121.5(4) .
N7 C2 C3 104.0(4) .
O1 C18 N10 124.8(4) .
O1 C18 C19 120.6(5) .
N10 C18 C19 114.6(4) .
N9 C23 C22 121.1(5) .
N9 C23 C24 116.4(5) .
C22 C23 C24 122.4(5) .
N10 C17 C16 109.7(3) .
C6 C7 C8 118.9(4) .
N6 C15 C14 104.5(3) .
N9 C19 C20 123.1(4) .
N9 C19 C18 116.4(4) .
C20 C19 C18 120.5(5) .
C7 C6 C5 119.8(4) .
N4 C3 C2 107.8(3) .
N4 C3 C4 116.7(3) .
C2 C3 C4 135.5(4) .
N7 C1 C25 110.8(4) 2_656
O2 C24 N11 123.8(6) .
O2 C24 C23 120.6(6) .
N11 C24 C23 115.7(4) .
N6 C16 C17 111.8(3) .
C10 C11 C12 119.8(4) .
C21 C20 C19 118.7(5) .
C22 C21 C20 118.5(5) .
N11 C25 C1 112.8(4) 2_656
C21 C22 C23 120.4(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 1.979(3) .
Cu1 N4 1.991(3) .
Cu1 N2 2.001(3) .
Cu1 O3 2.061(3) .
Cu1 N1 2.072(3) .
S1 O4 1.459(3) .
S1 O5 1.459(3) .
S1 O7 1.476(3) .
S1 O3 1.485(3) .
N1 N5 1.313(4) .
N1 C14 1.358(5) .
N3 C8 1.342(5) .
N3 C4 1.348(5) .
N7 N8 1.330(5) .
N7 C2 1.346(5) .
N7 C1 1.475(5) .
N4 N8 1.318(4) .
N4 C3 1.354(5) .
N6 C15 1.342(5) .
N6 N5 1.354(4) .
N6 C16 1.447(5) .
C4 C5 1.372(6) .
C4 C3 1.455(5) .
N2 C13 1.343(5) .
N2 C9 1.355(5) .
N10 C18 1.327(6) .
N10 C17 1.447(5) .
C5 C6 1.377(6) .
C9 C10 1.371(6) .
O1 C18 1.229(5) .
C13 C12 1.385(5) .
C13 C14 1.447(5) .
C14 C15 1.366(5) .
C10 C11 1.367(6) .
N9 C19 1.319(6) .
N9 C23 1.354(5) .
N11 C24 1.329(7) .
N11 C25 1.451(7) .
O2 C24 1.238(6) .
C12 C11 1.379(6) .
C8 C7 1.385(6) .
C2 C3 1.369(6) .
C18 C19 1.506(6) .
C23 C22 1.385(7) .
C23 C24 1.481(8) .
C17 C16 1.512(5) .
C7 C6 1.364(6) .
C19 C20 1.392(7) .
C1 C25 1.528(6) 2_656
C20 C21 1.375(7) .
C21 C22 1.357(8) .
C25 C1 1.528(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 -0.075 0.458 0.000 575 196 ' '
