#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:04:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179555 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/24/4502466.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_4502466
loop_
_publ_author_name
'Ni, Tianjun'
'Shao, Min'
'Zhu, Shourong'
'Zhao, Yongmei'
'Xing, Feifei'
'Li, Mingxing'
_publ_section_title
;
 Lotus-Root-like One-Dimensional Polymetallocages with Drastic Void
 Adaptability Constructed from
 4,4′-Bis(1,2,4-triazol-1-ylmethyl)biphenyl and Zn(II) or Co(II)
 and Their Fluorescein Encapsulation Properties
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              943
_journal_paper_doi               10.1021/cg901264e
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C54 H52 Co F12 N18 O2 P2'
_chemical_formula_weight         1334.01
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   11.0615(8)
_cell_length_b                   11.0615(8)
_cell_length_c                   31.618(4)
_cell_measurement_reflns_used    2723
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.01
_cell_measurement_theta_min      2.49
_cell_volume                     3350.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            15763
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  0.9262
_exptl_absorpt_correction_T_min  0.9090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1366
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0765
_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)+(0.1070P)²+8.3300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1922
_refine_ls_wR_factor_ref         0.2066
_reflns_number_gt                1571
_reflns_number_total             1962
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901264e_si_003.cif
_cod_data_source_block           complex_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-3c1
_cod_database_code               4502466
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, y, 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 1.0000 1.0000 0.0000 0.0343(4) Uani 1 6 d S
P1 P 0.6667 0.3333 0.02501(7) 0.0681(7) Uani 1 3 d S
C1 C 0.7334(4) 0.9801(4) 0.04427(12) 0.0466(10) Uani 1 1 d .
H1 H 0.7423 1.0569 0.0296 0.056 Uiso 1 1 calc R
C2 C 0.7568(5) 0.8158(5) 0.06517(15) 0.0657(13) Uani 1 1 d .
H2 H 0.7911 0.7547 0.0680 0.079 Uiso 1 1 calc R
C3 C 0.5294(5) 0.9363(6) 0.09093(13) 0.0616(13) Uani 1 1 d .
H3A H 0.4386 0.8579 0.0838 0.074 Uiso 1 1 calc R
H3B H 0.5370 1.0193 0.0780 0.074 Uiso 1 1 calc R
C4 C 0.5413(4) 0.9546(4) 0.13890(7) 0.0591(12) Uani 1 1 d G
C5 C 0.5674(8) 1.0810(4) 0.15621(11) 0.105(5) Uani 0.60 1 d PG
H5 H 0.5797 1.1536 0.1386 0.126 Uiso 0.60 1 calc PR
C6 C 0.5749(8) 1.0987(4) 0.19984(11) 0.105(5) Uani 0.60 1 d PG
H6 H 0.5924 1.1832 0.2114 0.126 Uiso 0.60 1 calc PR
C7 C 0.5565(4) 0.9901(4) 0.22616(7) 0.0612(12) Uani 1 1 d G
C8 C 0.5304(7) 0.8638(4) 0.20886(10) 0.093(3) Uani 0.60 1 d PG
H8 H 0.5181 0.7911 0.2265 0.112 Uiso 0.60 1 calc PR
C9 C 0.5229(7) 0.8460(4) 0.16522(11) 0.125(5) Uani 0.70 1 d PG
H9 H 0.5054 0.7615 0.1536 0.151 Uiso 0.70 1 calc PR
C5' C 0.6538(4) 1.0533(5) 0.15650(10) 0.137(10) Uani 0.40 1 d PG
H5' H 0.7281 1.1171 0.1400 0.165 Uiso 0.40 1 calc PR
C6' C 0.6612(4) 1.0620(5) 0.20103(11) 0.154(11) Uani 0.40 1 d PG
H6' H 0.7469 1.1235 0.2132 0.185 Uiso 0.40 1 calc PR
C9' C 0.4324(3) 0.9090(7) 0.16241(10) 0.065(5) Uani 0.30 1 d PG
H9' H 0.3452 0.8641 0.1495 0.078 Uiso 0.30 1 calc PR
C8' C 0.4383(4) 0.9233(7) 0.20568(10) 0.092(5) Uani 0.40 1 d PG
H8' H 0.3553 0.8840 0.2209 0.110 Uiso 0.40 1 calc PR
F1 F 0.5361(4) 0.2459(4) 0.05430(15) 0.1257(15) Uani 1 1 d .
F2 F 0.8011(6) 0.4291(6) -0.00106(16) 0.173(2) Uani 1 1 d .
N1 N 0.8130(3) 0.9244(3) 0.03837(9) 0.0432(8) Uani 1 1 d .
N2 N 0.6393(3) 0.9118(4) 0.07389(10) 0.0494(9) Uani 1 1 d .
N3 N 0.6505(5) 0.8023(5) 0.08696(14) 0.0739(13) Uani 1 1 d .
O1 O 0.0000 0.0000 0.163(2) 0.62(4) Uani 1 3 d S
H1A H 0.0000 0.0000 0.1359 0.747 Uiso 1 3 d SR
H1B H 0.0836 0.0302 0.1708 0.747 Uiso 0.33 1 d PR
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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
N1 Co1 N1 91.84(11) 8_565 9_655
N1 Co1 N1 91.84(11) 8_565 7_775
N1 Co1 N1 91.84(11) 9_655 7_775
N1 Co1 N1 88.16(11) 8_565 .
N1 Co1 N1 88.16(11) 9_655 .
N1 Co1 N1 180.0 7_775 .
N1 Co1 N1 180.0 8_565 2_765
N1 Co1 N1 88.16(11) 9_655 2_765
N1 Co1 N1 88.16(11) 7_775 2_765
N1 Co1 N1 91.83(11) . 2_765
N1 Co1 N1 88.16(11) 8_565 3_675
N1 Co1 N1 179.99(18) 9_655 3_675
N1 Co1 N1 88.16(11) 7_775 3_675
N1 Co1 N1 91.83(11) . 3_675
N1 Co1 N1 91.83(11) 2_765 3_675
F2 P1 F2 94.7(3) 3_665 2_655
F2 P1 F2 94.7(3) 3_665 .
F2 P1 F2 94.7(3) 2_655 .
F2 P1 F1 89.7(3) 3_665 .
F2 P1 F1 86.5(3) 2_655 .
F2 P1 F1 175.3(3) . .
F2 P1 F1 86.5(3) 3_665 2_655
F2 P1 F1 175.3(3) 2_655 2_655
F2 P1 F1 89.7(3) . 2_655
F1 P1 F1 88.9(3) . 2_655
F2 P1 F1 175.3(3) 3_665 3_665
F2 P1 F1 89.7(3) 2_655 3_665
F2 P1 F1 86.5(3) . 3_665
F1 P1 F1 88.9(3) . 3_665
F1 P1 F1 88.9(3) 2_655 3_665
N1 C1 N2 110.7(4) . .
N1 C1 H1 124.6 . .
N2 C1 H1 124.6 . .
N3 C2 N1 115.1(4) . .
N3 C2 H2 122.5 . .
N1 C2 H2 122.5 . .
N2 C3 C4 111.3(4) . .
N2 C3 H3A 109.4 . .
C4 C3 H3A 109.4 . .
N2 C3 H3B 109.4 . .
C4 C3 H3B 109.4 . .
H3A C3 H3B 108.0 . .
C9' C4 C5' 113.4 . .
C9' C4 C5 81.3 . .
C5' C4 C5 50.0 . .
C9' C4 C9 67.1 . .
C5' C4 C9 97.8 . .
C5 C4 C9 120.0 . .
C9' C4 C3 121.4(3) . .
C5' C4 C3 121.3(3) . .
C5 C4 C3 119.0(3) . .
C9 C4 C3 120.9(3) . .
C4 C5 C6 120.0 . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C7 C6 C5 120.0 . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C6' C7 C8' 112.2 . .
C6' C7 C8 92.8 . .
C8' C7 C8 65.8 . .
C6' C7 C6 53.4 . .
C8' C7 C6 82.3 . .
C8 C7 C6 120.0 . .
C6' C7 C7 122.7(4) . 6_675
C8' C7 C7 123.6(3) . 6_675
C8 C7 C7 120.0(5) . 6_675
C6 C7 C7 120.0(5) . 6_675
C7 C8 C9 120.0 . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C8 C9 C4 120.0 . .
C8 C9 H9 120.0 . .
C4 C9 H9 120.0 . .
C4 C5' C6' 118.9 . .
C4 C5' H5' 120.6 . .
C6' C5' H5' 120.6 . .
C7 C6' C5' 124.4 . .
C7 C6' H6' 117.8 . .
C5' C6' H6' 117.8 . .
C4 C9' C8' 123.3 . .
C4 C9' H9' 118.3 . .
C8' C9' H9' 118.3 . .
C7 C8' C9' 122.3 . .
C7 C8' H8' 118.8 . .
C9' C8' H8' 118.8 . .
C1 N1 C2 102.1(3) . .
C1 N1 Co1 129.1(3) . .
C2 N1 Co1 128.5(3) . .
C1 N2 N3 109.3(3) . .
C1 N2 C3 129.9(4) . .
N3 N2 C3 120.7(4) . .
C2 N3 N2 102.6(4) . .
H1B O1 H1A 107.3 . .
H1B O1 H1B 0.0 . .
H1A O1 H1B 107.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.172(3) 8_565
Co1 N1 2.172(3) 9_655
Co1 N1 2.172(3) 7_775
Co1 N1 2.172(3) .
Co1 N1 2.172(3) 2_765
Co1 N1 2.172(3) 3_675
P1 F2 1.561(5) 3_665
P1 F2 1.561(5) 2_655
P1 F2 1.561(5) .
P1 F1 1.575(4) .
P1 F1 1.575(4) 2_655
P1 F1 1.575(4) 3_665
C1 N1 1.316(5) .
C1 N2 1.321(5) .
C1 H1 0.9300 .
C2 N3 1.306(6) .
C2 N1 1.342(5) .
C2 H2 0.9300 .
C3 N2 1.473(5) .
C3 C4 1.527(5) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C9' 1.2849 .
C4 C5' 1.3003 .
C4 C5 1.3900 .
C4 C9 1.3900 .
C5 C6 1.3900 .
C5 H5 0.9300 .
C6 C7 1.3900 .
C6 H6 0.9300 .
C7 C6' 1.2982 .
C7 C8' 1.3070 .
C7 C8 1.3900 .
C7 C7 1.520(4) 6_675
C8 C9 1.3900 .
C8 H8 0.9300 .
C9 H9 0.9300 .
C5' C6' 1.4109 .
C5' H5' 0.9300 .
C6' H6' 0.9300 .
C9' C8' 1.3751 .
C9' H9' 0.9300 .
C8' H8' 0.9300 .
N2 N3 1.344(5) .
O1 H1B 0.8500 .
O1 H1A 0.8499 .
O1 H1B 0.8500 .
