#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:35:16 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229627 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/59/7045923.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_7045923
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            'C26 H23 Cu N12 O9'
_chemical_formula_weight         711.10
_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                110.491(7)
_cell_angle_beta                 109.527(7)
_cell_angle_gamma                99.837(8)
_cell_formula_units_Z            2
_cell_length_a                   10.317(3)
_cell_length_b                   13.879(4)
_cell_length_c                   14.625(5)
_cell_measurement_reflns_used    1383
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.17
_cell_measurement_theta_min      2.22
_cell_volume                     1747.8(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'mercury v3.6'
_computing_publication_material  'ORTEP 3v2'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1404
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6674
_diffrn_reflns_theta_full        25.82
_diffrn_reflns_theta_max         25.82
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.7701
_exptl_absorpt_correction_T_min  0.6826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_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         0.512
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.680
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.680
_refine_ls_R_factor_all          0.1336
_refine_ls_R_factor_gt           0.0656
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.2303
_reflns_number_gt                3384
_reflns_number_total             6674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt00683k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7045918--7045923.cif.'
_cod_original_cell_volume        1747.8(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7045923
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 0.69494(7) 0.86338(5) 0.75662(6) 0.0320(2) Uani 1 1 d .
O9 O 0.6672(4) 0.8875(3) 0.9086(3) 0.0327(9) Uani 1 1 d .
O1 O -0.4984(4) 0.9767(3) 0.0951(3) 0.0352(9) Uani 1 1 d .
N7 N 0.8603(5) 0.8082(4) 0.7917(4) 0.0322(11) Uani 1 1 d .
O4 O 0.0309(4) 0.1208(3) 0.3830(4) 0.0479(11) Uani 1 1 d .
N11 N -0.2176(5) 0.8864(4) 0.2184(4) 0.0319(11) Uani 1 1 d .
N12 N 0.1486(5) 0.1927(4) 0.4255(4) 0.0433(13) Uani 1 1 d .
N6 N 0.8098(5) 1.0247(4) 0.8238(4) 0.0332(11) Uani 1 1 d .
C22 C 0.6110(7) 0.5272(5) 0.6535(7) 0.063(2) Uani 1 1 d .
H22 H 0.6714 0.4854 0.6625 0.075 Uiso 1 1 calc R
N5 N 0.5385(5) 0.9160(4) 0.6890(4) 0.0330(11) Uani 1 1 d .
C21 C 0.6670(6) 0.6371(5) 0.6905(5) 0.0363(14) Uani 1 1 d .
O5 O 0.2621(5) 0.1680(4) 0.4269(4) 0.0578(13) Uani 1 1 d .
O2 O -0.0198(5) 0.7250(4) 0.3046(4) 0.0556(13) Uani 1 1 d .
C7 C -0.0468(6) 0.8057(5) 0.2976(5) 0.0382(14) Uani 1 1 d .
N4 N 0.4005(5) 0.8725(4) 0.6206(4) 0.0362(11) Uani 1 1 d .
N8 N 0.5835(5) 0.7010(4) 0.6807(4) 0.0336(11) Uani 1 1 d .
N2 N 0.0520(5) 0.9036(4) 0.3489(4) 0.0390(12) Uani 1 1 d .
H2 H 0.0277 0.9568 0.3394 0.047 Uiso 1 1 calc R
N9 N 1.0024(5) 0.8519(4) 0.8395(4) 0.0372(12) Uani 1 1 d .
C19 C 1.0537(5) 0.7683(4) 0.8256(4) 0.0194(10) Uani 1 1 d .
N3 N 0.3590(5) 0.9519(4) 0.6018(4) 0.0384(12) Uani 1 1 d .
N1 N -0.2586(5) 1.0696(4) 0.2047(4) 0.0354(11) Uani 1 1 d .
H1 H -0.1762 1.0641 0.2384 0.042 Uiso 1 1 calc R
N13 N 0.4695(6) 0.3782(4) 0.1235(5) 0.0479(14) Uani 1 1 d .
O8 O 0.5317(6) 0.3110(4) 0.1341(5) 0.0644(14) Uani 1 1 d .
O6 O 0.3364(5) 0.3548(5) 0.0945(5) 0.0749(16) Uani 1 1 d .
O3 O 0.1568(5) 0.2890(4) 0.4617(5) 0.0768(17) Uani 1 1 d .
O7 O 0.5405(7) 0.4694(4) 0.1420(6) 0.091(2) Uani 1 1 d .
C16 C 0.9485(6) 1.0738(5) 0.8977(4) 0.0346(13) Uani 1 1 d .
H16 H 1.0013 1.0321 0.9205 0.042 Uiso 1 1 calc R
C2 C -0.3758(6) 0.9805(4) 0.1488(5) 0.0294(12) Uani 1 1 d .
C25 C 0.4389(6) 0.6530(5) 0.6298(5) 0.0416(15) Uani 1 1 d .
H25 H 0.3801 0.6961 0.6217 0.050 Uiso 1 1 calc R
C17 C 0.8229(6) 0.6979(4) 0.7489(5) 0.0322(13) Uani 1 1 d .
C18 C 0.9492(6) 0.6727(5) 0.7711(5) 0.0375(14) Uani 1 1 d .
H18 H 0.9593 0.6040 0.7521 0.045 Uiso 1 1 calc R
C3 C -0.3517(6) 0.8794(4) 0.1576(5) 0.0304(12) Uani 1 1 d .
C1 C -0.2642(6) 1.1755(5) 0.2112(5) 0.0398(15) Uani 1 1 d .
H1A H -0.2041 1.2301 0.2849 0.048 Uiso 1 1 calc R
H1B H -0.3634 1.1756 0.1940 0.048 Uiso 1 1 calc R
C15 C 1.0155(7) 1.1852(5) 0.9412(5) 0.0421(15) Uani 1 1 d .
H15 H 1.1125 1.2173 0.9912 0.051 Uiso 1 1 calc R
C26 C -0.1986(7) 0.7969(5) 0.2272(5) 0.0399(14) Uani 1 1 d .
C10 C 0.4689(7) 1.0470(5) 0.6572(5) 0.0404(14) Uani 1 1 d .
H10 H 0.4667 1.1138 0.6576 0.048 Uiso 1 1 calc R
C12 C 0.7353(6) 1.0853(5) 0.7933(5) 0.0366(14) Uani 1 1 d .
C11 C 0.5855(6) 1.0229(5) 0.7135(5) 0.0353(13) Uani 1 1 d .
C6 C -0.3086(7) 0.6998(5) 0.1786(6) 0.0479(17) Uani 1 1 d .
H6 H -0.2901 0.6394 0.1870 0.058 Uiso 1 1 calc R
C8 C 0.2017(6) 0.9236(5) 0.4215(5) 0.0363(14) Uani 1 1 d .
H8A H 0.2644 0.9916 0.4333 0.044 Uiso 1 1 calc R
H8B H 0.2360 0.8656 0.3891 0.044 Uiso 1 1 calc R
C14 C 0.9374(7) 1.2470(5) 0.9097(6) 0.0504(17) Uani 1 1 d .
H14 H 0.9802 1.3219 0.9387 0.061 Uiso 1 1 calc R
C9 C 0.2078(6) 0.9292(6) 0.5287(5) 0.0418(15) Uani 1 1 d .
H9A H 0.1716 0.9862 0.5604 0.050 Uiso 1 1 calc R
H9B H 0.1470 0.8606 0.5172 0.050 Uiso 1 1 calc R
C13 C 0.7921(7) 1.1964(5) 0.8333(5) 0.0428(15) Uani 1 1 d .
H13 H 0.7361 1.2364 0.8104 0.051 Uiso 1 1 calc R
C4 C -0.4693(6) 0.7836(5) 0.1043(5) 0.0367(14) Uani 1 1 d .
H4 H -0.5608 0.7807 0.0610 0.044 Uiso 1 1 calc R
C20 C 1.2139(6) 0.7932(5) 0.8629(5) 0.0411(15) Uani 1 1 d .
H20A H 1.2394 0.7298 0.8658 0.049 Uiso 1 1 calc R
H20B H 1.2633 0.8523 0.9353 0.049 Uiso 1 1 calc R
C5 C -0.4470(7) 0.6933(5) 0.1171(6) 0.0488(17) Uani 1 1 d .
H5 H -0.5241 0.6290 0.0847 0.059 Uiso 1 1 calc R
C24 C 0.3752(7) 0.5452(5) 0.5898(6) 0.064(2) Uani 1 1 d .
H24 H 0.2743 0.5155 0.5544 0.076 Uiso 1 1 calc R
C23 C 0.4568(8) 0.4790(6) 0.6008(7) 0.076(3) Uani 1 1 d .
H23 H 0.4132 0.4046 0.5746 0.092 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_3
N7 Cu1 N5 165.39(19) .
N7 Cu1 N8 80.84(18) .
N5 Cu1 N8 99.18(19) .
N7 Cu1 N6 98.44(19) .
N5 Cu1 N6 80.53(19) .
N8 Cu1 N6 176.06(19) .
N7 Cu1 O9 95.43(17) .
N5 Cu1 O9 99.14(16) .
N8 Cu1 O9 93.82(17) .
N6 Cu1 O9 90.10(16) .
N9 N7 C17 109.8(4) .
N9 N7 Cu1 135.2(4) .
C17 N7 Cu1 114.7(4) .
C26 N11 C3 117.4(5) .
O4 N12 O3 120.5(5) .
O4 N12 O5 120.1(5) .
O3 N12 O5 119.3(5) .
C12 N6 C16 118.5(5) .
C12 N6 Cu1 115.2(4) .
C16 N6 Cu1 126.3(4) .
C21 C22 C23 117.6(6) .
N4 N5 C11 110.0(5) .
N4 N5 Cu1 136.4(4) .
C11 N5 Cu1 113.5(4) .
N8 C21 C22 123.1(5) .
N8 C21 C17 113.3(5) .
C22 C21 C17 123.5(6) .
O2 C7 N2 123.2(5) .
O2 C7 C26 120.6(6) .
N2 C7 C26 116.2(5) .
N5 N4 N3 106.5(5) .
C25 N8 C21 117.8(5) .
C25 N8 Cu1 127.3(4) .
C21 N8 Cu1 114.8(4) .
C7 N2 C8 121.7(5) .
N7 N9 C19 105.5(4) .
C18 C19 N9 112.9(5) .
C18 C19 C20 129.3(5) .
N9 C19 C20 117.6(4) .
N4 N3 C10 111.8(5) .
N4 N3 C9 119.8(5) .
C10 N3 C9 128.4(5) .
C2 N1 C1 122.8(4) .
O7 N13 O6 119.3(6) .
O7 N13 O8 120.0(6) .
O6 N13 O8 120.7(6) .
N6 C16 C15 121.8(5) .
O1 C2 N1 125.1(5) .
O1 C2 C3 119.4(5) .
N1 C2 C3 115.5(5) .
N8 C25 C24 122.7(6) .
N7 C17 C18 107.4(5) .
N7 C17 C21 116.2(5) .
C18 C17 C21 136.3(5) .
C19 C18 C17 104.4(5) .
N11 C3 C4 122.7(5) .
N11 C3 C2 118.1(5) .
C4 C3 C2 119.2(5) .
N1 C1 C20 114.0(5) 2_676
C14 C15 C16 119.2(6) .
N11 C26 C6 123.6(6) .
N11 C26 C7 117.2(5) .
C6 C26 C7 119.1(5) .
N3 C10 C11 104.4(5) .
N6 C12 C13 123.7(6) .
N6 C12 C11 113.4(5) .
C13 C12 C11 122.9(6) .
N5 C11 C10 107.4(5) .
N5 C11 C12 117.1(5) .
C10 C11 C12 135.4(6) .
C26 C6 C5 118.7(6) .
N2 C8 C9 109.6(4) .
C15 C14 C13 119.3(6) .
N3 C9 C8 109.2(4) .
C12 C13 C14 117.5(6) .
C5 C4 C3 118.5(5) .
C19 C20 C1 111.3(5) 2_676
C4 C5 C6 118.9(6) .
C25 C24 C23 120.7(7) .
C24 C23 C22 118.0(6) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N7 1.974(4) .
Cu1 N5 1.989(5) .
Cu1 N8 2.035(5) .
Cu1 N6 2.039(5) .
Cu1 O9 2.253(4) .
O1 C2 1.227(6) .
N7 N9 1.312(6) .
N7 C17 1.360(7) .
O4 N12 1.226(6) .
N11 C26 1.333(7) .
N11 C3 1.336(7) .
N12 O3 1.229(7) .
N12 O5 1.270(6) .
N6 C12 1.323(7) .
N6 C16 1.341(7) .
C22 C21 1.366(8) .
C22 C23 1.424(10) .
N5 N4 1.313(6) .
N5 C11 1.353(7) .
C21 N8 1.348(7) .
C21 C17 1.463(7) .
O2 C7 1.230(7) .
C7 N2 1.323(7) .
C7 C26 1.515(8) .
N4 N3 1.330(6) .
N8 C25 1.340(7) .
N2 C8 1.462(7) .
N9 C19 1.335(6) .
C19 C18 1.324(7) .
C19 C20 1.490(7) .
N3 C10 1.345(8) .
N3 C9 1.469(7) .
N1 C2 1.334(7) .
N1 C1 1.452(7) .
N13 O7 1.234(7) .
N13 O6 1.238(7) .
N13 O8 1.243(6) .
C16 C15 1.387(8) .
C2 C3 1.507(7) .
C25 C24 1.345(9) .
C17 C18 1.370(8) .
C3 C4 1.392(8) .
C1 C20 1.504(8) 2_676
C15 C14 1.364(9) .
C26 C6 1.370(9) .
C10 C11 1.380(8) .
C12 C13 1.376(8) .
C12 C11 1.459(8) .
C6 C5 1.378(9) .
C8 C9 1.521(8) .
C14 C13 1.400(9) .
C4 C5 1.375(8) .
C20 C1 1.504(8) 2_676
C24 C23 1.362(10) .
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 0.000 0.500 0.603 356 126 ' '
