#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/09/7220913.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_7220913
loop_
_publ_author_name
'Ryu, Hyunsoo'
'Mulyana, Yanyan'
'Park, In-Hyeok'
'Kim, Jinhee'
'Lindoy, Leonard F.'
'Lee, Shim Sung'
_publ_section_title
;
 Discrete and polymeric complexes of a macrocyclic pillar ligand in the
 absence and presence of dicarboxylic acid coligands
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5717
_journal_paper_doi               10.1039/C5CE01127B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C28 H20 Co N6'
_chemical_formula_sum            'C28 H20 Co N6'
_chemical_formula_weight         499.43
_chemical_name_systematic        3
_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
_audit_update_record
;
2015-04-22 deposited with the CCDC.
2015-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 117.742(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9584(2)
_cell_length_b                   14.6692(4)
_cell_length_c                   19.0677(5)
_cell_measurement_reflns_used    2533
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.97
_cell_measurement_theta_min      2.41
_cell_volume                     2217.71(11)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18852
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  0.9458
_exptl_absorpt_correction_T_min  0.8888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0448
_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)+(0.0444P)²+0.4199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                3202
_reflns_number_total             4353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01127b2.cif
_cod_data_source_block           3
_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/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220910--7220915.cif.
;
_cod_original_cell_volume        2217.71(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7220913
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
Co1 Co 0.65536(5) 0.61693(3) 0.63405(2) 0.01917(13) Uani 1 1 d .
N1 N 0.8953(4) 0.9643(2) 0.40863(17) 0.0493(8) Uani 1 1 d .
N2 N 0.4188(3) 0.21023(17) 0.80564(15) 0.0288(6) Uani 1 1 d .
N3 N 0.5396(3) 0.67069(17) 0.52458(15) 0.0276(6) Uani 1 1 d .
N4 N 0.4543(3) 0.53199(16) 0.58510(15) 0.0268(6) Uani 1 1 d .
N5 N 0.7953(3) 0.52036(16) 0.71213(15) 0.0267(6) Uani 1 1 d .
N6 N 0.8849(3) 0.65301(17) 0.64569(15) 0.0290(6) Uani 1 1 d .
C1 C 0.7619(5) 0.9662(3) 0.4210(2) 0.0504(10) Uani 1 1 d .
H1A H 0.6864 1.0161 0.3996 0.060 Uiso 1 1 calc R
C2 C 0.7239(4) 0.9022(2) 0.4622(2) 0.0417(9) Uani 1 1 d .
H2A H 0.6266 0.9093 0.4695 0.050 Uiso 1 1 calc R
C3 C 0.8271(4) 0.8266(2) 0.49340(19) 0.0341(8) Uani 1 1 d .
C4 C 0.9690(4) 0.8236(2) 0.48194(19) 0.0366(8) Uani 1 1 d .
H4A H 1.0462 0.7743 0.5025 0.044 Uiso 1 1 calc R
C5 C 0.9974(5) 0.8931(3) 0.4403(2) 0.0460(10) Uani 1 1 d .
H5A H 1.0962 0.8897 0.4338 0.055 Uiso 1 1 calc R
C6 C 0.7808(4) 0.7547(2) 0.53350(18) 0.0298(7) Uani 1 1 d .
C7 C 0.6082(4) 0.7293(2) 0.49670(18) 0.0289(7) Uani 1 1 d .
H7A H 0.5364 0.7574 0.4475 0.035 Uiso 1 1 calc R
C8 C 0.3710(4) 0.6422(2) 0.48156(18) 0.0272(7) Uani 1 1 d .
C9 C 0.2487(4) 0.6829(2) 0.41243(19) 0.0318(8) Uani 1 1 d .
H9A H 0.2777 0.7340 0.3907 0.038 Uiso 1 1 calc R
C10 C 0.0875(4) 0.6498(2) 0.3757(2) 0.0340(8) Uani 1 1 d .
H10A H 0.0053 0.6786 0.3291 0.041 Uiso 1 1 calc R
C11 C 0.0429(4) 0.5750(2) 0.40581(19) 0.0346(8) Uani 1 1 d .
H11A H -0.0690 0.5520 0.3796 0.042 Uiso 1 1 calc R
C12 C 0.1615(4) 0.5338(2) 0.47393(19) 0.0335(8) Uani 1 1 d .
H12A H 0.1303 0.4820 0.4940 0.040 Uiso 1 1 calc R
C13 C 0.3263(4) 0.5664(2) 0.51408(18) 0.0264(7) Uani 1 1 d .
C14 C 0.4352(4) 0.4617(2) 0.62250(18) 0.0274(7) Uani 1 1 d .
H14A H 0.3267 0.4343 0.6001 0.033 Uiso 1 1 calc R
C15 C 0.5609(4) 0.4230(2) 0.69305(18) 0.0264(7) Uani 1 1 d .
C16 C 0.5138(4) 0.3487(2) 0.72982(18) 0.0256(7) Uani 1 1 d .
C17 C 0.3689(4) 0.2951(2) 0.68990(19) 0.0299(7) Uani 1 1 d .
H17A H 0.2979 0.3047 0.6349 0.036 Uiso 1 1 calc R
C18 C 0.3279(4) 0.2294(2) 0.72879(19) 0.0326(8) Uani 1 1 d .
H18A H 0.2281 0.1950 0.6991 0.039 Uiso 1 1 calc R
C19 C 0.5607(4) 0.2594(2) 0.84441(19) 0.0307(7) Uani 1 1 d .
H19A H 0.6303 0.2469 0.8990 0.037 Uiso 1 1 calc R
C20 C 0.6113(4) 0.3267(2) 0.80979(18) 0.0283(7) Uani 1 1 d .
H20A H 0.7137 0.3585 0.8406 0.034 Uiso 1 1 calc R
C21 C 0.7339(4) 0.4490(2) 0.72955(18) 0.0276(7) Uani 1 1 d .
H21A H 0.8113 0.4105 0.7704 0.033 Uiso 1 1 calc R
C22 C 0.9713(4) 0.5354(2) 0.74421(18) 0.0274(7) Uani 1 1 d .
C23 C 1.0963(4) 0.4865(2) 0.8050(2) 0.0364(8) Uani 1 1 d .
H23A H 1.0658 0.4404 0.8310 0.044 Uiso 1 1 calc R
C24 C 1.2628(4) 0.5032(3) 0.8287(2) 0.0485(10) Uani 1 1 d .
H24A H 1.3470 0.4671 0.8691 0.058 Uiso 1 1 calc R
C25 C 1.3089(5) 0.5726(3) 0.7938(2) 0.0582(11) Uani 1 1 d .
H25A H 1.4248 0.5849 0.8109 0.070 Uiso 1 1 calc R
C26 C 1.1876(4) 0.6238(3) 0.7346(2) 0.0489(10) Uani 1 1 d .
H26A H 1.2204 0.6717 0.7111 0.059 Uiso 1 1 calc R
C27 C 1.0179(4) 0.6068(2) 0.70851(19) 0.0319(8) Uani 1 1 d .
C28 C 0.9078(4) 0.7132(2) 0.60097(18) 0.0298(7) Uani 1 1 d .
H28A H 1.0208 0.7302 0.6156 0.036 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'
Co Co 0.3494 0.9721 '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 Co1 N5 152.43(10) .
N3 Co1 N4 81.05(10) .
N5 Co1 N4 91.26(10) .
N3 Co1 N6 91.04(10) .
N5 Co1 N6 81.52(10) .
N4 Co1 N6 147.98(10) .
N3 Co1 N2 99.92(10) 2_656
N5 Co1 N2 107.60(10) 2_656
N4 Co1 N2 102.39(10) 2_656
N6 Co1 N2 109.55(10) 2_656
C1 N1 C5 114.9(3) .
C18 N2 C19 115.4(3) .
C18 N2 Co1 123.8(2) 2_646
C19 N2 Co1 120.7(2) 2_646
C7 N3 C8 122.7(3) .
C7 N3 Co1 124.6(2) .
C8 N3 Co1 112.62(19) .
C14 N4 C13 123.8(3) .
C14 N4 Co1 123.2(2) .
C13 N4 Co1 112.08(19) .
C21 N5 C22 122.3(3) .
C21 N5 Co1 124.4(2) .
C22 N5 Co1 113.18(19) .
C28 N6 C27 123.5(3) .
C28 N6 Co1 124.2(2) .
C27 N6 Co1 112.31(18) .
N1 C1 C2 125.2(4) .
C1 C2 C3 120.2(3) .
C4 C3 C2 115.7(3) .
C4 C3 C6 124.1(3) .
C2 C3 C6 120.2(3) .
C5 C4 C3 119.6(3) .
N1 C5 C4 124.4(3) .
C28 C6 C7 125.0(3) .
C28 C6 C3 119.0(3) .
C7 C6 C3 115.9(3) .
N3 C7 C6 125.7(3) .
C9 C8 N3 125.6(3) .
C9 C8 C13 119.4(3) .
N3 C8 C13 115.0(3) .
C10 C9 C8 120.6(3) .
C9 C10 C11 120.7(3) .
C12 C11 C10 119.7(3) .
C11 C12 C13 121.5(3) .
C12 C13 N4 126.1(3) .
C12 C13 C8 118.1(3) .
N4 C13 C8 115.8(3) .
N4 C14 C15 126.0(3) .
C14 C15 C21 124.2(3) .
C14 C15 C16 118.5(3) .
C21 C15 C16 117.2(3) .
C20 C16 C17 114.5(3) .
C20 C16 C15 121.5(3) .
C17 C16 C15 124.0(3) .
C18 C17 C16 121.1(3) .
N2 C18 C17 124.3(3) .
N2 C19 C20 124.0(3) .
C19 C20 C16 120.7(3) .
N5 C21 C15 125.9(3) .
C23 C22 C27 118.9(3) .
C23 C22 N5 125.8(3) .
C27 C22 N5 115.2(3) .
C24 C23 C22 121.2(3) .
C23 C24 C25 120.0(3) .
C26 C25 C24 120.1(3) .
C25 C26 C27 120.9(3) .
C26 C27 N6 124.8(3) .
C26 C27 C22 118.8(3) .
N6 C27 C22 116.3(3) .
N6 C28 C6 125.9(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N3 2.010(3) .
Co1 N5 2.014(2) .
Co1 N4 2.026(2) .
Co1 N6 2.033(2) .
Co1 N2 2.085(2) 2_656
N1 C1 1.322(5) .
N1 C5 1.334(5) .
N2 C18 1.333(4) .
N2 C19 1.345(4) .
N2 Co1 2.085(2) 2_646
N3 C7 1.306(4) .
N3 C8 1.405(4) .
N4 C14 1.309(4) .
N4 C13 1.399(4) .
N5 C21 1.296(4) .
N5 C22 1.418(4) .
N6 C28 1.308(4) .
N6 C27 1.409(4) .
C1 C2 1.364(5) .
C2 C3 1.388(5) .
C3 C4 1.387(4) .
C3 C6 1.470(4) .
C4 C5 1.386(5) .
C6 C28 1.399(4) .
C6 C7 1.418(4) .
C8 C9 1.396(4) .
C8 C13 1.418(4) .
C9 C10 1.367(4) .
C10 C11 1.381(4) .
C11 C12 1.377(4) .
C12 C13 1.394(4) .
C14 C15 1.411(4) .
C15 C21 1.423(4) .
C15 C16 1.461(4) .
C16 C20 1.397(4) .
C16 C17 1.400(4) .
C17 C18 1.367(4) .
C19 C20 1.376(4) .
C22 C23 1.380(4) .
C22 C27 1.413(4) .
C23 C24 1.365(5) .
C24 C25 1.379(5) .
C25 C26 1.371(5) .
C26 C27 1.385(4) .
