#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/43/4124322.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_4124322
loop_
_publ_author_name
'Ju, Huiyeong'
'Clegg, Jack K.'
'Park, Ki-Min'
'Lindoy, Leonard F.'
'Lee, Shim Sung'
_publ_section_title
;
 Formation of a Dicopper Platform Based Polyrotaxane Whose
 "String" and "Bead" Are Constructed from the Same
 Components.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9535
_journal_page_last               9538
_journal_paper_doi               10.1021/jacs.5b05770
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C27 H32 Cu N2 O4, C4 H8 O'
_chemical_formula_sum            'C31 H40 Cu N2 O5'
_chemical_formula_weight         584.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 107.029(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7816(8)
_cell_length_b                   16.2894(7)
_cell_length_c                   11.9362(6)
_cell_measurement_reflns_used    6044
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      2.18
_cell_volume                     2933.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0923
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            45708
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  0.9478
_exptl_absorpt_correction_T_min  0.8676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         7315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0522
_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)+(0.0589P)²+3.1745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1439
_reflns_number_gt                4841
_reflns_number_total             7315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b05770_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/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 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4124322
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.68143(2) 0.49506(2) -0.14278(3) 0.02131(11) Uani 1 1 d .
O1 O 0.75644(13) 0.41235(12) -0.18084(18) 0.0268(5) Uani 1 1 d .
O2 O 0.61187(13) 0.41237(11) -0.09294(18) 0.0237(4) Uani 1 1 d .
O3 O 0.40994(13) 0.42973(12) 0.13497(18) 0.0266(5) Uani 1 1 d .
O4 O 0.25868(13) 0.42397(12) 0.21228(18) 0.0262(4) Uani 1 1 d .
N1 N 0.77161(17) 0.51542(16) 0.0387(2) 0.0299(6) Uani 1 1 d .
N2 N 0.94283(15) 0.49967(16) 0.3823(2) 0.0273(5) Uani 1 1 d .
C1 C 0.9227(3) 0.3036(5) -0.0448(5) 0.113(3) Uani 1 1 d .
H1A H 0.9360 0.3621 -0.0310 0.170 Uiso 1 1 calc R
H1B H 0.9748 0.2752 -0.0545 0.170 Uiso 1 1 calc R
H1C H 0.9070 0.2803 0.0221 0.170 Uiso 1 1 calc R
C2 C 0.8255(4) 0.2029(2) -0.1759(6) 0.104(2) Uani 1 1 d .
H2A H 0.8773 0.1742 -0.1859 0.156 Uiso 1 1 calc R
H2B H 0.7756 0.1969 -0.2472 0.156 Uiso 1 1 calc R
H2C H 0.8095 0.1792 -0.1093 0.156 Uiso 1 1 calc R
C3 C 0.8718(3) 0.3264(3) -0.2561(4) 0.0581(12) Uani 1 1 d .
H3A H 0.8867 0.3848 -0.2436 0.087 Uiso 1 1 calc R
H3B H 0.8218 0.3199 -0.3271 0.087 Uiso 1 1 calc R
H3C H 0.9232 0.2963 -0.2651 0.087 Uiso 1 1 calc R
C4 C 0.8470(2) 0.2933(2) -0.1530(3) 0.0354(8) Uani 1 1 d .
C5 C 0.76852(19) 0.34133(18) -0.1358(3) 0.0267(6) Uani 1 1 d .
C6 C 0.71739(19) 0.30672(19) -0.0702(3) 0.0292(7) Uani 1 1 d .
H6A H 0.7351 0.2547 -0.0352 0.035 Uiso 1 1 calc R
C7 C 0.64256(19) 0.34280(17) -0.0525(3) 0.0235(6) Uani 1 1 d .
C8 C 0.59299(18) 0.30011(17) 0.0202(2) 0.0226(6) Uani 1 1 d .
C9 C 0.6164(2) 0.22229(18) 0.0678(3) 0.0284(7) Uani 1 1 d .
H9A H 0.6626 0.1928 0.0496 0.034 Uiso 1 1 calc R
C10 C 0.5732(2) 0.18799(19) 0.1409(3) 0.0318(7) Uani 1 1 d .
H10A H 0.5906 0.1354 0.1740 0.038 Uiso 1 1 calc R
C11 C 0.5049(2) 0.22919(18) 0.1665(3) 0.0284(7) Uani 1 1 d .
H11A H 0.4756 0.2049 0.2173 0.034 Uiso 1 1 calc R
C12 C 0.47884(18) 0.30590(17) 0.1185(3) 0.0233(6) Uani 1 1 d .
C13 C 0.52374(19) 0.34100(17) 0.0460(3) 0.0229(6) Uani 1 1 d .
H13A H 0.5067 0.3939 0.0135 0.028 Uiso 1 1 calc R
C14 C 0.40587(18) 0.35255(17) 0.1448(2) 0.0227(6) Uani 1 1 d .
C15 C 0.3399(2) 0.31057(18) 0.1777(3) 0.0283(6) Uani 1 1 d .
H15A H 0.3421 0.2523 0.1778 0.034 Uiso 1 1 calc R
C16 C 0.27113(19) 0.34742(18) 0.2103(3) 0.0242(6) Uani 1 1 d .
C17 C 0.2048(2) 0.29211(19) 0.2470(3) 0.0306(7) Uani 1 1 d .
C18 C 0.1330(3) 0.3432(2) 0.2734(4) 0.0586(12) Uani 1 1 d .
H18A H 0.1011 0.3741 0.2032 0.088 Uiso 1 1 calc R
H18B H 0.1598 0.3816 0.3371 0.088 Uiso 1 1 calc R
H18C H 0.0915 0.3072 0.2969 0.088 Uiso 1 1 calc R
C19 C 0.1620(3) 0.2334(2) 0.1476(4) 0.0502(10) Uani 1 1 d .
H19A H 0.1298 0.2648 0.0782 0.075 Uiso 1 1 calc R
H19B H 0.1206 0.1973 0.1714 0.075 Uiso 1 1 calc R
H19C H 0.2080 0.2001 0.1293 0.075 Uiso 1 1 calc R
C20 C 0.2545(3) 0.2431(3) 0.3557(4) 0.0579(11) Uani 1 1 d .
H20A H 0.2818 0.2810 0.4199 0.087 Uiso 1 1 calc R
H20B H 0.3006 0.2098 0.3378 0.087 Uiso 1 1 calc R
H20C H 0.2128 0.2071 0.3790 0.087 Uiso 1 1 calc R
C21 C 0.8589(2) 0.5229(2) 0.0623(3) 0.0392(8) Uani 1 1 d .
H21A H 0.8824 0.5311 -0.0016 0.047 Uiso 1 1 calc R
C22 C 0.9173(2) 0.5196(2) 0.1726(3) 0.0392(8) Uani 1 1 d .
H22A H 0.9791 0.5253 0.1829 0.047 Uiso 1 1 calc R
C23 C 0.88682(19) 0.50780(18) 0.2701(3) 0.0252(6) Uani 1 1 d .
C24 C 0.7947(2) 0.50176(19) 0.2458(3) 0.0302(7) Uani 1 1 d .
H24A H 0.7687 0.4953 0.3077 0.036 Uiso 1 1 calc R
C25 C 0.7420(2) 0.50531(19) 0.1311(3) 0.0310(7) Uani 1 1 d .
H25A H 0.6798 0.5001 0.1171 0.037 Uiso 1 1 calc R
C26 C 1.0328(2) 0.5308(2) 0.4097(3) 0.0341(7) Uani 1 1 d .
H26A H 1.0321 0.5911 0.4200 0.041 Uiso 1 1 calc R
H26B H 1.0565 0.5194 0.3431 0.041 Uiso 1 1 calc R
C27 C 0.90692(19) 0.5071(2) 0.4811(3) 0.0324(7) Uani 1 1 d .
H27A H 0.8484 0.4797 0.4615 0.039 Uiso 1 1 calc R
H27B H 0.8982 0.5658 0.4957 0.039 Uiso 1 1 calc R
C31 C 0.3159(2) 0.5078(2) 0.4740(3) 0.0443(9) Uani 1 1 d .
H31A H 0.2580 0.4829 0.4321 0.053 Uiso 1 1 calc R
H31B H 0.3411 0.5332 0.4154 0.053 Uiso 1 1 calc R
C28 C 0.3731(5) 0.4482(4) 0.5373(6) 0.160(4) Uani 1 1 d .
H28A H 0.4147 0.4303 0.4942 0.192 Uiso 1 1 calc R
H28B H 0.3392 0.3998 0.5502 0.192 Uiso 1 1 calc R
C29 C 0.4231(4) 0.4864(4) 0.6529(6) 0.119(3) Uani 1 1 d .
H29A H 0.4140 0.4547 0.7192 0.142 Uiso 1 1 calc R
H29B H 0.4873 0.4890 0.6614 0.142 Uiso 1 1 calc R
C30 C 0.3854(2) 0.5691(2) 0.6485(3) 0.0461(9) Uani 1 1 d .
H30A H 0.3735 0.5823 0.7234 0.055 Uiso 1 1 calc R
H30B H 0.4269 0.6105 0.6339 0.055 Uiso 1 1 calc R
O5 O 0.30441(15) 0.56814(15) 0.5540(2) 0.0374(5) 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'
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
O3 Cu1 O1 168.18(9) 3_665 .
O3 Cu1 O2 85.84(8) 3_665 .
O1 Cu1 O2 91.64(8) . .
O3 Cu1 O4 93.09(8) 3_665 3_665
O1 Cu1 O4 87.99(8) . 3_665
O2 Cu1 O4 172.88(9) . 3_665
O3 Cu1 N1 97.61(9) 3_665 .
O1 Cu1 N1 94.07(9) . .
O2 Cu1 N1 93.59(9) . .
O4 Cu1 N1 93.53(9) 3_665 .
C5 O1 Cu1 124.30(19) . .
C7 O2 Cu1 123.32(18) . .
C14 O3 Cu1 124.84(18) . 3_665
C16 O4 Cu1 124.33(18) . 3_665
C25 N1 C21 115.5(3) . .
C25 N1 Cu1 120.4(2) . .
C21 N1 Cu1 123.0(2) . .
C23 N2 C26 119.4(2) . .
C23 N2 C27 119.2(2) . .
C26 N2 C27 112.1(2) . .
C1 C4 C3 109.6(4) . .
C1 C4 C2 110.2(5) . .
C3 C4 C2 107.4(4) . .
C1 C4 C5 107.6(3) . .
C3 C4 C5 110.1(3) . .
C2 C4 C5 111.9(3) . .
O1 C5 C6 124.5(3) . .
O1 C5 C4 116.0(3) . .
C6 C5 C4 119.5(3) . .
C7 C6 C5 124.8(3) . .
O2 C7 C6 124.4(3) . .
O2 C7 C8 115.4(2) . .
C6 C7 C8 120.2(3) . .
C13 C8 C9 118.5(3) . .
C13 C8 C7 118.9(2) . .
C9 C8 C7 122.5(3) . .
C10 C9 C8 120.5(3) . .
C9 C10 C11 120.6(3) . .
C10 C11 C12 120.3(3) . .
C11 C12 C13 118.9(3) . .
C11 C12 C14 121.9(3) . .
C13 C12 C14 119.2(2) . .
C8 C13 C12 121.2(3) . .
O3 C14 C15 125.1(3) . .
O3 C14 C12 115.1(2) . .
C15 C14 C12 119.8(2) . .
C16 C15 C14 125.1(3) . .
O4 C16 C15 124.7(3) . .
O4 C16 C17 116.8(2) . .
C15 C16 C17 118.6(3) . .
C18 C17 C19 108.7(3) . .
C18 C17 C20 109.9(3) . .
C19 C17 C20 109.5(3) . .
C18 C17 C16 110.5(3) . .
C19 C17 C16 109.3(3) . .
C20 C17 C16 108.9(3) . .
N1 C21 C22 124.4(3) . .
C21 C22 C23 120.5(3) . .
N2 C23 C22 122.9(3) . .
N2 C23 C24 121.7(3) . .
C22 C23 C24 115.3(3) . .
C25 C24 C23 119.3(3) . .
N1 C25 C24 125.0(3) . .
N2 C26 C27 112.3(3) . 3_766
N2 C27 C26 111.8(3) . 3_766
C28 C31 O5 108.0(4) . .
C31 C28 C29 106.9(4) . .
C30 C29 C28 104.4(4) . .
O5 C30 C29 106.1(3) . .
C31 O5 C30 106.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.9151(19) 3_665
Cu1 O1 1.933(2) .
Cu1 O2 1.9381(19) .
Cu1 O4 1.9442(19) 3_665
Cu1 N1 2.241(3) .
O1 C5 1.266(3) .
O2 C7 1.271(3) .
O3 C14 1.266(3) .
O3 Cu1 1.9151(19) 3_665
O4 C16 1.264(3) .
O4 Cu1 1.9442(19) 3_665
N1 C25 1.328(4) .
N1 C21 1.328(4) .
N2 C23 1.378(4) .
N2 C26 1.453(4) .
N2 C27 1.455(4) .
C1 C4 1.489(6) .
C2 C4 1.519(5) .
C3 C4 1.498(5) .
C4 C5 1.528(4) .
C5 C6 1.397(4) .
C6 C7 1.390(4) .
C7 C8 1.498(4) .
C8 C13 1.389(4) .
C8 C9 1.394(4) .
C9 C10 1.373(4) .
C10 C11 1.378(4) .
C11 C12 1.386(4) .
C12 C13 1.392(4) .
C12 C14 1.488(4) .
C14 C15 1.394(4) .
C15 C16 1.393(4) .
C16 C17 1.539(4) .
C17 C18 1.512(5) .
C17 C19 1.520(5) .
C17 C20 1.529(5) .
C21 C22 1.370(5) .
C22 C23 1.396(4) .
C23 C24 1.401(4) .
C24 C25 1.379(4) .
C26 C27 1.503(4) 3_766
C27 C26 1.503(4) 3_766
C31 C28 1.389(7) .
C31 O5 1.417(4) .
C28 C29 1.509(7) .
C29 C30 1.466(6) .
C30 O5 1.436(4) .
