#------------------------------------------------------------------------------
#$Date: 2012-11-14 11:40:48 +0200 (Wed, 14 Nov 2012) $
#$Revision: 68645 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/86/7108644.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_7108644
loop_
_publ_author_name
'Bishnu P. Biswal'
'Tamas Panda'
'Rahul Banerjee'
_publ_section_title
;
 Solution mediated phase transformation (RHO to SOD) in porous
 Co-imidazolate based zeolitic frameworks with high water stability
;
_journal_name_full               Chem.Commun.
_journal_page_first              11868
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         C6H4CoN6O4
_chemical_formula_sum            'C6 H4 Co N6 O4'
_chemical_formula_weight         283.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            48
_cell_length_a                   29.0302(5)
_cell_length_b                   29.0302(5)
_cell_length_c                   29.0302(5)
_cell_measurement_reflns_used    2308
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.42
_cell_measurement_theta_min      3.73
_cell_volume                     24465.3(7)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8985
_diffrn_reflns_theta_full        71.42
_diffrn_reflns_theta_max         71.42
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    6.709
_exptl_absorpt_correction_T_max  0.447
_exptl_absorpt_correction_T_min  0.344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-58'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    0.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       dodecahedron
_exptl_crystal_F_000             6768
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         2308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.1648
_refine_ls_R_factor_gt           0.0875
_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/[\s^2^(Fo^2^)+(0.1368P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2338
_refine_ls_wR_factor_ref         0.2688
_reflns_number_gt                1225
_reflns_number_total             2308
_reflns_threshold_expression     >2sigma(I)
_[local]_cod_data_source_file    c2cc36651g.txt
_[local]_cod_data_source_block   CoNIM_RHO_squeeze
_[local]_cod_cif_authors_sg_H-M  Im-3m
_cod_database_code               7108644
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'z, x, y'
'-x, z, y'
'-z, -x, y'
'x, -z, y'
'z, -x, -y'
'x, z, -y'
'-z, x, -y'
'-x, -z, -y'
'y, z, x'
'-z, -y, -x'
'-z, y, x'
'z, y, -x'
'z, -y, x'
'y, -z, -x'
'-y, -z, x'
'-y, z, -x'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'x+1/2, z+1/2, -y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'y+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, 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'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'
'-z, -x, -y'
'x, -z, -y'
'z, x, -y'
'-x, z, -y'
'-z, x, y'
'-x, -z, y'
'z, -x, y'
'x, z, y'
'-y, -z, -x'
'z, y, x'
'z, -y, -x'
'-z, -y, x'
'-z, y, -x'
'-y, z, x'
'y, z, -x'
'y, -z, x'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, x+1/2, -y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'z+1/2, -x+1/2, y+1/2'
'x+1/2, z+1/2, y+1/2'
'-y+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, -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'
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
C1 C 0.6153(3) 0.8189(2) 0.1811(2) 0.066(2) Uani 1 2 d S
C2 C 0.6600(2) 0.8738(2) 0.1607(2) 0.093(2) Uani 1 1 d .
H2 H 0.6772 0.9009 0.1597 0.111 Uiso 1 1 calc R
C3 C 0.6062(3) 1.0000 0.2493(5) 0.093(4) Uani 1 2 d S
C4 C 0.6064(2) 0.9749(2) 0.1793(2) 0.105(3) Uani 1 1 d .
H4 H 0.6069 0.9553 0.1540 0.126 Uiso 1 1 calc R
Co1 Co 0.60503(3) 0.89497(3) 0.2500 0.0800(7) Uani 1 2 d S
N1 N 0.6308(2) 0.8613(2) 0.1960(3) 0.1145(16) Uani 1 1 d .
N2 N 0.5862(3) 0.79146(19) 0.20854(19) 0.076(2) Uani 1 2 d S
N3 N 0.60542(18) 0.9635(2) 0.2231(3) 0.1145(16) Uani 1 1 d .
N4 N 0.6078(4) 1.0000 0.2992(6) 0.165(6) Uani 1 2 d S
O1 O 0.6048(2) 0.9627(2) 0.3177(3) 0.149(3) Uani 1 1 d .
O2 O 0.57420(18) 0.75384(14) 0.19425(17) 0.1018(18) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.047(5) 0.076(4) 0.076(4) 0.028(6) -0.007(3) 0.007(3)
C2 0.062(4) 0.096(5) 0.121(6) -0.012(5) 0.004(4) -0.007(4)
C3 0.110(9) 0.033(5) 0.136(10) 0.000 -0.049(9) 0.000
C4 0.100(5) 0.156(8) 0.060(4) 0.040(4) 0.009(4) -0.024(4)
Co1 0.0834(8) 0.0834(8) 0.0732(11) -0.0034(6) -0.0034(6) 0.0068(9)
N1 0.082(3) 0.074(3) 0.188(5) -0.013(3) -0.010(3) -0.009(3)
N2 0.088(6) 0.070(3) 0.070(3) 0.012(5) 0.005(3) -0.005(3)
N3 0.082(3) 0.074(3) 0.188(5) -0.013(3) -0.010(3) -0.009(3)
N4 0.052(6) 0.26(2) 0.184(16) 0.000 0.027(8) 0.000
O1 0.175(6) 0.096(5) 0.177(7) 0.007(4) 0.003(5) -0.032(4)
O2 0.136(4) 0.063(3) 0.107(4) -0.009(3) 0.017(3) -0.013(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 C1 N1 116.7(9) 58_566 .
N1 C1 N2 121.6(5) 58_566 .
N1 C1 N2 121.6(5) . .
N1 C2 C2 109.9(4) . 58_566
N1 C2 H2 125.1 . .
C2 C2 H2 125.1 58_566 .
N3 C3 N3 108.6(12) . 55_575
N3 C3 N4 125.7(6) . .
N3 C3 N4 125.7(6) 55_575 .
N3 C4 C4 104.5(4) . 55_575
N3 C4 H4 127.7 . .
C4 C4 H4 127.7 55_575 .
N1 Co1 N1 104.5(4) . 32_665
N1 Co1 N3 129.4(2) . 32_665
N1 Co1 N3 99.6(3) 32_665 32_665
N1 Co1 N3 99.6(3) . .
N1 Co1 N3 129.4(2) 32_665 .
N3 Co1 N3 98.2(3) 32_665 .
C2 N1 C1 101.7(7) . .
C2 N1 Co1 133.4(5) . .
C1 N1 Co1 124.0(5) . .
O2 N2 O2 121.8(9) . 58_566
O2 N2 C1 119.1(4) . .
O2 N2 C1 119.1(4) 58_566 .
C3 N3 C4 111.1(8) . .
C3 N3 Co1 122.9(7) . .
C4 N3 Co1 125.9(6) . .
O1 N4 O1 126.5(18) 55_575 .
O1 N4 C3 116.2(9) 55_575 .
O1 N4 C3 116.2(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.382(6) 58_566
C1 N1 1.382(6) .
C1 N2 1.406(10) .
C2 N1 1.379(8) .
C2 C2 1.417(12) 58_566
C2 H2 0.9300 .
C3 N3 1.304(9) .
C3 N3 1.304(9) 55_575
C3 N4 1.449(17) .
C4 N3 1.314(8) .
C4 C4 1.459(14) 55_575
C4 H4 0.9300 .
Co1 N1 1.993(7) .
Co1 N1 1.993(7) 32_665
Co1 N3 2.137(6) 32_665
Co1 N3 2.137(6) .
N2 O2 1.219(5) .
N2 O2 1.219(5) 58_566
N4 O1 1.212(8) 55_575
N4 O1 1.212(8) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C2 C2 N1 C1 1.2(6) 58_566 .
C2 C2 N1 Co1 -168.3(4) 58_566 .
N1 C1 N1 C2 -2.2(10) 58_566 .
N2 C1 N1 C2 175.8(7) . .
N1 C1 N1 Co1 168.6(3) 58_566 .
N2 C1 N1 Co1 -13.3(10) . .
N1 Co1 N1 C2 -107.4(7) 32_665 .
N3 Co1 N1 C2 136.8(6) 32_665 .
N3 Co1 N1 C2 27.7(7) . .
N1 Co1 N1 C1 85.0(6) 32_665 .
N3 Co1 N1 C1 -30.8(8) 32_665 .
N3 Co1 N1 C1 -139.9(6) . .
N1 C1 N2 O2 -0.6(12) 58_566 .
N1 C1 N2 O2 -178.6(7) . .
N1 C1 N2 O2 178.6(7) 58_566 58_566
N1 C1 N2 O2 0.6(12) . 58_566
N3 C3 N3 C4 3.1(12) 55_575 .
N4 C3 N3 C4 -176.7(10) . .
N3 C3 N3 Co1 -178.9(3) 55_575 .
N4 C3 N3 Co1 1.3(14) . .
C4 C4 N3 C3 -1.9(7) 55_575 .
C4 C4 N3 Co1 -179.8(3) 55_575 .
N1 Co1 N3 C3 -156.5(7) . .
N1 Co1 N3 C3 -38.6(8) 32_665 .
N3 Co1 N3 C3 71.0(7) 32_665 .
N1 Co1 N3 C4 21.2(6) . .
N1 Co1 N3 C4 139.1(6) 32_665 .
N3 Co1 N3 C4 -111.2(6) 32_665 .
N3 C3 N4 O1 -174.5(9) . 55_575
N3 C3 N4 O1 5.7(18) 55_575 55_575
N3 C3 N4 O1 -5.7(18) . .
N3 C3 N4 O1 174.5(9) 55_575 .