#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/76/4117663.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_4117663
loop_
_publ_author_name
'Shou-Tian Zheng'
'Tao Wu'
'Chengtsung Chou'
'Addis Fuhr'
'Pingyun Feng'
'Xianhui Bu'
_publ_section_title
;
 Development of Composite Inorganic Building Blocks for MOFs
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4517
_journal_page_last               4520
_journal_paper_doi               10.1021/ja2118255
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C30 H20 Co2 In N3 O13.5'
_chemical_formula_weight         871.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           217
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.9141(9)
_cell_length_b                   21.9141(9)
_cell_length_c                   21.9141(9)
_cell_measurement_reflns_used    1157
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      46.349
_cell_measurement_theta_min      4.555
_cell_volume                     10523.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'Omega 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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6867
_diffrn_reflns_theta_full        24.26
_diffrn_reflns_theta_max         24.26
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6565
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(8)
_refine_ls_extinction_coef       0.00086(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.288
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0571
_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)+(0.1095P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.1829
_reflns_number_gt                1462
_reflns_number_total             1595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2118255_si_002_5.cif
_cod_data_source_block           CPM-20
_cod_original_formula_sum        'C30 H20 Co2 In N3 O13.50'
_cod_database_code               4117663
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, z'
'-y, -x, z'
'y, -x, -z'
'-y, x, -z'
'x, z, y'
'-x, z, -y'
'-x, -z, y'
'x, -z, -y'
'z, y, x'
'z, -y, -x'
'-z, y, -x'
'-z, -y, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+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
In1 In 0.88210(4) 0.76825(4) 0.76825(4) 0.0163(4) Uani 0.33 2 d SP
Co1 Co 0.88210(4) 0.76825(4) 0.76825(4) 0.0163(4) Uani 0.67 2 d SP
O1 O 0.8498(3) 0.7758(3) 0.6777(2) 0.0367(15) Uani 1 1 d .
O2 O 0.7984(4) 0.7984(4) 0.7984(4) 0.025(3) Uani 1 6 d S
O3 O 0.9241(3) 0.7599(4) 0.8532(3) 0.052(2) Uani 1 1 d .
C1 C 0.9944(5) 0.7584(6) 0.6870(5) 0.054(3) Uani 1 1 d .
H1A H 0.9734 0.7877 0.6646 0.065 Uiso 1 1 calc R
C2 C 0.9069(4) 0.7570(6) 0.9069(4) 0.028(3) Uani 1 2 d S
C3 C 0.9546(4) 0.7531(6) 0.9546(4) 0.032(3) Uani 1 2 d S
C4 C 0.8096(4) 0.8096(4) 0.6524(6) 0.029(3) Uani 1 2 d S
C5 C 0.9393(5) 0.7499(5) 1.0148(5) 0.058(3) Uiso 1 1 d .
H5A H 0.8984 0.7478 1.0260 0.070 Uiso 1 1 calc R
C6 C 1.0551(4) 0.7447(5) 0.6704(4) 0.048(3) Uani 1 1 d .
H6A H 1.0737 0.7647 0.6379 0.058 Uiso 1 1 calc R
C7 C 0.7977(4) 0.7977(4) 0.5854(5) 0.025(2) Uani 1 2 d S
N1 N 0.9665(3) 0.7320(3) 0.7320(3) 0.0209(17) Uani 1 2 d S
OW1 O 0.7176(11) 0.7176(11) 0.7176(11) 0.065(11) Uiso 0.50 6 d SP
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'
In In -0.7276 1.3100 '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
O2 In1 O3 97.8(4) . 17
O2 In1 O3 97.8(4) . .
O3 In1 O3 87.8(5) 17 .
O2 In1 O1 88.7(3) . .
O3 In1 O1 89.8(3) 17 .
O3 In1 O1 173.3(2) . .
O2 In1 O1 88.7(3) . 17
O3 In1 O1 173.3(2) 17 17
O3 In1 O1 89.8(3) . 17
O1 In1 O1 91.9(4) . 17
O2 In1 N1 175.7(5) . .
O3 In1 N1 85.3(3) 17 .
O3 In1 N1 85.3(3) . .
O1 In1 N1 88.3(2) . .
O1 In1 N1 88.3(2) 17 .
C4 O1 In1 133.1(6) . .
Co1 O2 In1 118.0(2) 9 .
Co1 O2 In1 118.0(2) 9 5
In1 O2 In1 118.0(2) . 5
Co1 O2 In1 0.00(8) 9 9
In1 O2 In1 118.0(2) . 9
In1 O2 In1 118.0(2) 5 9
Co1 O2 Co1 118.0(2) 9 5
In1 O2 Co1 118.0(2) . 5
In1 O2 Co1 0.00(8) 5 5
In1 O2 Co1 118.0(2) 9 5
C2 O3 In1 135.9(6) . .
N1 C1 C6 123.1(9) . .
N1 C1 H1A 118.5 . .
C6 C1 H1A 118.5 . .
O3 C2 O3 125.4(11) 21 .
O3 C2 C3 117.3(5) 21 .
O3 C2 C3 117.3(5) . .
C5 C3 C5 118.3(13) 21 .
C5 C3 C2 120.8(7) 21 .
C5 C3 C2 120.8(7) . .
O1 C4 O1 127.7(11) 13 .
O1 C4 C7 116.1(5) 13 .
O1 C4 C7 116.1(5) . .
C3 C5 C5 120.7(7) . 23_757
C3 C5 H5A 119.7 . .
C5 C5 H5A 119.7 23_757 .
C7 C6 C1 118.6(9) 30_566 .
C7 C6 H6A 120.7 30_566 .
C1 C6 H6A 120.7 . .
C6 C7 C6 118.7(12) 48_664 36_664
C6 C7 C4 120.6(6) 48_664 .
C6 C7 C4 120.6(6) 36_664 .
C1 N1 C1 117.2(10) 17 .
C1 N1 In1 121.2(5) 17 .
C1 N1 In1 121.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O2 2.058(2) .
In1 O3 2.085(6) 17
In1 O3 2.085(6) .
In1 O1 2.113(5) .
In1 O1 2.113(5) 17
In1 N1 2.165(8) .
O1 C4 1.278(8) .
O2 Co1 2.058(2) 9
O2 In1 2.058(2) 5
O2 In1 2.058(2) 9
O2 Co1 2.058(2) 5
O3 C2 1.237(8) .
C1 N1 1.295(11) .
C1 C6 1.413(13) .
C1 H1A 0.9300 .
C2 O3 1.237(8) 21
C2 C3 1.481(16) .
C3 C5 1.364(13) 21
C3 C5 1.364(13) .
C4 O1 1.278(8) 13
C4 C7 1.515(16) .
C5 C5 1.42(2) 23_757
C5 H5A 0.9300 .
C6 C7 1.338(11) 30_566
C6 H6A 0.9300 .
C7 C6 1.338(11) 48_664
C7 C6 1.338(11) 36_664
N1 C1 1.295(11) 17
