#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/44/1514452.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_1514452
loop_
_publ_author_name
'Wei, Yong-Sheng'
'Chen, Kai-Jie'
'Liao, Pei-Qin'
'Zhu, Bao-Yong'
'Lin, Rui-Biao'
'Zhou, Hao-Long'
'Wang, Bao-Ying'
'Xue, Wei'
'Zhang, Jie-Peng'
'Chen, Xiao-Ming'
_publ_section_title
;
 Turning on the flexibility of isoreticular porous coordination frameworks
 for drastically tunable framework breathing and thermal expansion
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              1539
_journal_paper_doi               10.1039/c3sc22222e
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C57 H34 Co3 N3 O13'
_chemical_formula_weight         1145.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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            6
_cell_length_a                   19.4312(10)
_cell_length_b                   19.4312(10)
_cell_length_c                   45.631(3)
_cell_measurement_temperature    295(2)
_cell_volume                     14920.7(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '/w scan'
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            27154
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.8788
_exptl_absorpt_correction_T_min  0.8486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3492
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         1.317
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         3267
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0461
_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)+(0.0835P)²+39.6494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                2941
_reflns_number_total             3267
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc22222e.txt
_cod_data_source_block           2-Co
_cod_original_cell_volume        14920.6(14)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               1514452
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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 0.562273(19) 0.3333 0.0833 0.01656(17) Uani 1 2 d S
O1 O 0.6667 0.3333 0.0833 0.0079(6) Uani 1 6 d S
H1A H 0.6667 0.3333 0.1048 0.010 Uiso 0.50 3 calc SPR
O2 O 0.60764(10) 0.42720(11) 0.05345(4) 0.0347(4) Uani 1 1 d .
O3 O 0.73899(10) 0.48106(11) 0.04728(4) 0.0348(4) Uani 1 1 d .
N1 N 0.54921(14) 0.6667 -0.0833 0.0274(6) Uani 1 2 d S
C1 C 0.67175(15) 0.46931(15) 0.04043(5) 0.0282(5) Uani 1 1 d .
C2 C 0.66642(16) 0.50894(17) 0.01271(6) 0.0412(7) Uani 1 1 d D
C3 C 0.5926(2) 0.4809(2) -0.00092(7) 0.0595(10) Uani 1 1 d D
H3A H 0.5481 0.4368 0.0068 0.071 Uiso 1 1 calc R
C4 C 0.5848(2) 0.5173(2) -0.02559(7) 0.0640(11) Uani 1 1 d D
H4A H 0.5360 0.4959 -0.0351 0.077 Uiso 1 1 calc R
C5 C 0.65050(17) 0.5868(2) -0.03639(7) 0.0542(9) Uani 1 1 d D
C6 C 0.72214(19) 0.6082(2) -0.02471(8) 0.0739(14) Uani 1 1 d D
H6A H 0.7674 0.6492 -0.0334 0.089 Uiso 1 1 calc R
C7 C 0.73034(18) 0.5710(2) -0.00014(8) 0.0706(13) Uani 1 1 d D
H7A H 0.7806 0.5890 0.0077 0.085 Uiso 1 1 calc R
C8 C 0.6921(2) 0.6667 -0.0833 0.0541(13) Uani 1 2 d S
H8A H 0.7399 0.6667 -0.0833 0.065 Uiso 1 2 calc SR
C9 C 0.63854(16) 0.6305(2) -0.06069(6) 0.0461(8) Uani 1 1 d .
C10 C 0.56835(15) 0.63366(17) -0.06158(6) 0.0355(6) Uani 1 1 d .
H10A H 0.5329 0.6114 -0.0461 0.043 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'
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_1
_geom_angle_site_symmetry_3
O1 Co1 O3 93.01(5) . 18_654
O1 Co1 O3 93.01(5) . 2_655
O3 Co1 O3 173.97(10) 18_654 2_655
O1 Co1 O2 90.83(5) . 17_554
O3 Co1 O2 86.81(8) 18_654 17_554
O3 Co1 O2 93.10(8) 2_655 17_554
O1 Co1 O2 90.84(5) . .
O3 Co1 O2 93.11(8) 18_654 .
O3 Co1 O2 86.81(8) 2_655 .
O2 Co1 O2 178.33(10) 17_554 .
O1 Co1 N1 180.0 . 19_665
O3 Co1 N1 86.99(5) 18_654 19_665
O3 Co1 N1 86.99(5) 2_655 19_665
O2 Co1 N1 89.17(5) 17_554 19_665
O2 Co1 N1 89.16(5) . 19_665
Co1 O1 Co1 120.0 2_655 3_665
Co1 O1 Co1 120.0 2_655 .
Co1 O1 Co1 120.0 3_665 .
Co1 O1 H1A 90.0 2_655 .
Co1 O1 H1A 90.0 3_665 .
Co1 O1 H1A 90.0 . .
C1 O2 Co1 137.03(16) . .
C1 O3 Co1 128.46(15) . 3_665
C10 N1 C10 117.3(3) 11_564 .
C10 N1 Co1 121.34(15) 11_564 19_665
C10 N1 Co1 121.34(15) . 19_665
O2 C1 O3 127.7(2) . .
O2 C1 C2 115.6(2) . .
O3 C1 C2 116.7(2) . .
C7 C2 C3 117.3(3) . .
C7 C2 C1 123.3(3) . .
C3 C2 C1 119.4(2) . .
C4 C3 C2 121.2(3) . .
C4 C3 H3A 119.4 . .
C2 C3 H3A 119.4 . .
C3 C4 C5 119.9(3) . .
C3 C4 H4A 120.0 . .
C5 C4 H4A 120.0 . .
C6 C5 C4 117.5(3) . .
C6 C5 C9 123.5(3) . .
C4 C5 C9 119.0(3) . .
C5 C6 C7 122.0(3) . .
C5 C6 H6A 119.0 . .
C7 C6 H6A 119.0 . .
C2 C7 C6 121.4(3) . .
C2 C7 H7A 119.3 . .
C6 C7 H7A 119.3 . .
C9 C8 C9 120.3(3) 11_564 .
C9 C8 H8A 119.9 11_564 .
C9 C8 H8A 119.9 . .
C8 C9 C10 117.3(2) . .
C8 C9 C5 123.8(3) . .
C10 C9 C5 118.9(2) . .
N1 C10 C9 123.8(2) . .
N1 C10 H10A 118.1 . .
C9 C10 H10A 118.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.0285(4) .
Co1 O3 2.0803(16) 18_654
Co1 O3 2.0804(16) 2_655
Co1 O2 2.0868(16) 17_554
Co1 O2 2.0868(16) .
Co1 N1 2.166(3) 19_665
O1 Co1 2.0285(4) 2_655
O1 Co1 2.0285(4) 3_665
O1 H1A 0.9800 .
O2 C1 1.247(3) .
O3 C1 1.249(3) .
O3 Co1 2.0804(16) 3_665
N1 C10 1.332(3) 11_564
N1 C10 1.332(3) .
N1 Co1 2.166(3) 19_665
C1 C2 1.511(3) .
C2 C7 1.358(4) .
C2 C3 1.400(4) .
C3 C4 1.378(4) .
C3 H3A 0.9300 .
C4 C5 1.404(4) .
C4 H4A 0.9300 .
C5 C6 1.347(4) .
C5 C9 1.484(3) .
C6 C7 1.385(4) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 C9 1.383(3) 11_564
C8 C9 1.383(3) .
C8 H8A 0.9300 .
C9 C10 1.396(4) .
C10 H10A 0.9300 .
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 -0.055 0.002 -0.001 9218 2506 ' '
