#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/18/4101816.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_4101816
loop_
_publ_author_name
'Yan-Juan Zhang'
'Tao Liu'
'Shinji Kanegawa'
'Osamu Sato'
_publ_section_title
;
 Interconversion between a Nonporous Nanocluster and a Microporous
 Coordination Polymer Showing Selective Gas Adsorption
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              912
_journal_page_last               913
_journal_paper_doi               10.1021/ja908670u
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C9.6 H8 B0.8 Co0.4 Fe0.8 N7.2'
_chemical_formula_weight         301.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a 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            10
_cell_length_a                   14.438(3)
_cell_length_b                   18.437(4)
_cell_length_c                   12.997(3)
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.0264
_cell_measurement_theta_min      3.0539
_cell_volume                     3459.7(13)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type  Molybdenum
_diffrn_measurement_method       dtintegrate.ref
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17471
_diffrn_reflns_theta_full        24.11
_diffrn_reflns_theta_max         24.11
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        none
_diffrn_standards_number         2151
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'black red'
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.1089
_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)+(0.0019P)²+150.2529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2007
_refine_ls_wR_factor_ref         0.2007
_reflns_number_gt                1329
_reflns_number_total             1330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja908670u_si_001.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3459.6(12)
_cod_original_formula_sum        'C9.60 H8 B0.80 Co0.40 Fe0.80 N7.20'
_cod_database_code               4101816
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, -z+1/2'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'-x, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.20053(12) 0.36108(11) 0.0000 0.0272(5) Uani 1 2 d S . .
Co2 Co 0.0000 0.5000 0.2500 0.0292(7) Uani 1 4 d S . .
N1 N 0.2808(5) 0.3147(4) 0.1038(6) 0.0283(18) Uani 1 1 d . . .
N3 N 0.1224(7) 0.2733(6) 0.0000 0.029(3) Uani 1 2 d S . .
N5 N 0.0771(5) 0.4396(4) 0.1601(6) 0.0274(18) Uani 1 1 d . . .
N2 N 0.3044(5) 0.2429(5) 0.0951(6) 0.0280(18) Uani 1 1 d . . .
N4 N 0.1616(7) 0.2059(6) 0.0000 0.028(3) Uani 1 2 d S . .
C7 C 0.1238(6) 0.4097(5) 0.1027(7) 0.029(2) Uani 1 1 d . . .
C5 C 0.0093(9) 0.1898(8) 0.0000 0.028(3) Uani 1 2 d S . .
H5 H -0.0493 0.1688 0.0000 0.033 Uiso 1 2 calc SR . .
C2 C 0.3715(6) 0.2823(6) 0.2362(8) 0.038(3) Uani 1 1 d . . .
H2 H 0.4063 0.2841 0.2963 0.045 Uiso 1 1 calc R . .
C3 C 0.3582(6) 0.2233(6) 0.1746(7) 0.031(2) Uani 1 1 d . . .
H3 H 0.3824 0.1773 0.1859 0.037 Uiso 1 1 calc R . .
C4 C 0.0298(8) 0.2636(8) 0.0000 0.027(3) Uani 1 2 d S . .
H4 H -0.0138 0.3007 0.0000 0.032 Uiso 1 2 calc SR . .
C1 C 0.3228(6) 0.3393(6) 0.1916(7) 0.036(2) Uani 1 1 d . . .
H1 H 0.3194 0.3863 0.2172 0.043 Uiso 1 1 calc R . .
C6 C 0.0944(8) 0.1537(7) 0.0000 0.026(3) Uani 1 2 d S . .
H6 H 0.1036 0.1038 0.0000 0.031 Uiso 1 2 calc SR . .
B1 B 0.2696(9) 0.1997(8) 0.0000 0.021(3) Uani 1 2 d S . .
H1A H 0.2910 0.1492 0.0000 0.025 Uiso 1 2 calc SR . .
C8 C 0.2804(10) 0.4441(10) 0.0000 0.047(4) Uani 1 2 d S . .
N6 N 0.3290(11) 0.4945(9) 0.0000 0.075(5) Uani 1 2 d S . .
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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 '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
_geom_angle_publ_flag
C8 Fe1 C7 88.5(5) . . ?
C8 Fe1 C7 88.5(5) . 10 ?
C7 Fe1 C7 86.3(5) . 10 ?
C8 Fe1 N3 177.9(6) . . ?
C7 Fe1 N3 93.0(4) . . ?
C7 Fe1 N3 93.0(4) 10 . ?
C8 Fe1 N1 89.6(4) . . ?
C7 Fe1 N1 93.7(3) . . ?
C7 Fe1 N1 178.2(4) 10 . ?
N3 Fe1 N1 88.8(3) . . ?
C8 Fe1 N1 89.6(4) . 10 ?
C7 Fe1 N1 178.2(4) . 10 ?
C7 Fe1 N1 93.7(3) 10 10 ?
N3 Fe1 N1 88.8(3) . 10 ?
N1 Fe1 N1 86.2(4) . 10 ?
N5 Co2 N5 110.8(4) 8_455 2_565 ?
N5 Co2 N5 110.8(4) 8_455 . ?
N5 Co2 N5 106.9(4) 2_565 . ?
N5 Co2 N5 106.9(4) 8_455 7_445 ?
N5 Co2 N5 110.8(4) 2_565 7_445 ?
N5 Co2 N5 110.8(4) . 7_445 ?
C1 N1 N2 106.2(8) . . ?
C1 N1 Fe1 133.3(7) . . ?
N2 N1 Fe1 120.6(6) . . ?
C4 N3 N4 106.9(11) . . ?
C4 N3 Fe1 132.5(10) . . ?
N4 N3 Fe1 120.7(7) . . ?
C7 N5 Co2 174.0(8) . . ?
C3 N2 N1 109.9(8) . . ?
C3 N2 B1 131.5(9) . . ?
N1 N2 B1 118.7(8) . . ?
N3 N4 C6 110.3(10) . . ?
N3 N4 B1 118.7(10) . . ?
C6 N4 B1 131.0(10) . . ?
N5 C7 Fe1 177.4(8) . . ?
C4 C5 C6 106.1(11) . . ?
C4 C5 H5 127.0 . . ?
C6 C5 H5 127.0 . . ?
C3 C2 C1 106.7(9) . . ?
C3 C2 H2 126.7 . . ?
C1 C2 H2 126.7 . . ?
N2 C3 C2 108.6(9) . . ?
N2 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
N3 C4 C5 109.9(12) . . ?
N3 C4 H4 125.0 . . ?
C5 C4 H4 125.0 . . ?
N1 C1 C2 108.7(9) . . ?
N1 C1 H1 125.7 . . ?
C2 C1 H1 125.7 . . ?
N4 C6 C5 106.8(11) . . ?
N4 C6 H6 126.6 . . ?
C5 C6 H6 126.6 . . ?
N2 B1 N2 105.4(10) . 10 ?
N2 B1 N4 106.6(7) . . ?
N2 B1 N4 106.6(7) 10 . ?
N2 B1 H1A 112.6 . . ?
N2 B1 H1A 112.6 10 . ?
N4 B1 H1A 112.6 . . ?
N6 C8 Fe1 179.9(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C8 1.917(18) . ?
Fe1 C7 1.953(10) . ?
Fe1 C7 1.953(10) 10 ?
Fe1 N3 1.973(11) . ?
Fe1 N1 1.974(7) . ?
Fe1 N1 1.974(7) 10 ?
Co2 N5 1.960(8) 8_455 ?
Co2 N5 1.960(8) 2_565 ?
Co2 N5 1.960(8) . ?
Co2 N5 1.960(8) 7_445 ?
N1 C1 1.370(12) . ?
N1 N2 1.371(11) . ?
N3 C4 1.349(15) . ?
N3 N4 1.364(14) . ?
N5 C7 1.147(11) . ?
N2 C3 1.342(12) . ?
N2 B1 1.554(11) . ?
N4 C6 1.366(16) . ?
N4 B1 1.563(16) . ?
C5 C4 1.392(19) . ?
C5 C6 1.398(18) . ?
C5 H5 0.9300 . ?
C2 C3 1.364(13) . ?
C2 C1 1.390(14) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C1 H1 0.9300 . ?
C6 H6 0.9300 . ?
B1 N2 1.554(11) 10 ?
B1 H1A 0.9800 . ?
C8 N6 1.16(2) . ?
