#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:06:59 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178885 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/14/4111415.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_4111415
loop_
_publ_author_name
'Nathaniel L. Rosi'
'Jaheon Kim'
'Mohamed Eddaoudi'
'Banglin Chen'
'Michael O'Keeffe'
'Omar M. Yaghi'
_publ_contact_author_address
;
Department of Chemistry
930 N. University Ave.
Ann Arbor, MI 48109-1055
USA
;
_publ_contact_author_email       oyaghi@umich.edu
_publ_contact_author_fax         '+1 734 763 2307'
_publ_contact_author_name        'Professor Omar M. Yaghi'
_publ_contact_author_phone       '+1 734 615 2146'
_publ_section_title
;
 Rod Packings and Metal-Organic Frameworks Constructed from Rod-Shaped
 Secondary Building Units
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1504
_journal_page_last               1518
_journal_paper_doi               10.1021/ja045123o
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C2.75 H Co0.25 N0.25 O1.25'
_chemical_formula_sum            'C2.75 H Co0.25 N0.25 O1.25'
_chemical_formula_weight         72.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_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            16
_cell_length_a                   19.2301(16)
_cell_length_b                   7.2386(6)
_cell_length_c                   8.8481(7)
_cell_measurement_temperature    298(2)
_cell_volume                     1231.65(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SAMRT APEX'
_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  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3572
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.403
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       none
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          3.083
_refine_ls_shift/su_mean         0.050
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0617P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                697
_reflns_number_total             792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja045123o_s3.cif
_cod_data_source_block           MOF-71
_cod_database_code               4111415
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y+1/2, 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 0.5000 0.0000 0.5000 0.0168(2) Uani 1 4 d S
O1 O 0.42216(6) 0.09615(16) 0.63525(15) 0.0358(4) Uani 1 1 d .
O2 O 0.5000 0.2500 0.3625(3) 0.0283(5) Uani 1 4 d S
C1 C 0.39424(12) 0.2500 0.6526(3) 0.0267(5) Uani 1 2 d S
C2 C 0.31931(12) 0.2500 0.7037(3) 0.0301(6) Uani 1 2 d S
C3 C 0.28412(9) 0.0862(3) 0.7262(3) 0.0534(7) Uani 1 1 d .
H3 H 0.3067 -0.0255 0.7091 0.064 Uiso 1 1 calc R
N1 N 0.5000 0.2500 0.1073(4) 0.0532(11) Uani 1 4 d S
C4 C 0.4739(3) 0.2500 0.2366(6) 0.0358(12) Uani 0.50 2 d SP
C5 C 0.4170(5) 0.2500 0.1031(9) 0.070(2) Uani 0.50 2 d SP
C6 C 0.4685(6) 0.2500 -0.0371(9) 0.082(4) Uani 0.50 2 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'
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 O1 180.00(4) 12_655 4_556
O1 Co1 O1 94.47(8) 12_655 .
O1 Co1 O1 85.53(8) 4_556 .
O1 Co1 O1 85.53(8) 12_655 9_656
O1 Co1 O1 94.47(8) 4_556 9_656
O1 Co1 O1 180.0 . 9_656
O1 Co1 O2 87.47(5) 12_655 9_656
O1 Co1 O2 92.53(5) 4_556 9_656
O1 Co1 O2 87.47(5) . 9_656
O1 Co1 O2 92.53(5) 9_656 9_656
O1 Co1 O2 92.53(5) 12_655 .
O1 Co1 O2 87.47(5) 4_556 .
O1 Co1 O2 92.53(5) . .
O1 Co1 O2 87.47(5) 9_656 .
O2 Co1 O2 180.0 9_656 .
C1 O1 Co1 133.93(12) . .
C4 O2 C4 48.6(6) . 2_655
C4 O2 Co1 120.57(8) . 2_655
C4 O2 Co1 120.57(8) 2_655 2_655
C4 O2 Co1 120.57(8) . .
C4 O2 Co1 120.57(8) 2_655 .
Co1 O2 Co1 112.18(10) 2_655 .
O1 C1 O1 126.8(2) 11_565 .
O1 C1 C2 116.61(10) 11_565 .
O1 C1 C2 116.61(10) . .
C3 C2 C3 118.5(2) . 11_565
C3 C2 C1 120.75(11) . .
C3 C2 C1 120.75(11) 11_565 .
C3 C3 C2 120.74(11) 7_546 .
C3 C3 H3 119.6 7_546 .
C2 C3 H3 119.6 . .
C4 N1 C4 47.4(5) . 2_655
C4 N1 C6 130.9(5) . .
C4 N1 C6 178.4(6) 2_655 .
C4 N1 C6 178.4(6) . 2_655
C4 N1 C6 130.9(5) 2_655 2_655
C6 N1 C6 50.7(10) . 2_655
C4 N1 C5 67.6(4) . .
C4 N1 C5 115.0(4) 2_655 .
C6 N1 C5 63.3(6) . .
C6 N1 C5 114.0(5) 2_655 .
C4 N1 C5 115.0(4) . 2_655
C4 N1 C5 67.6(4) 2_655 2_655
C6 N1 C5 114.0(5) . 2_655
C6 N1 C5 63.3(6) 2_655 2_655
C5 N1 C5 177.4(7) . 2_655
C4 C4 O2 65.7(3) 2_655 .
C4 C4 N1 66.3(3) 2_655 .
O2 C4 N1 132.0(5) . .
C4 C4 C5 132.8(4) 2_655 .
O2 C4 C5 161.5(6) . .
N1 C4 C5 66.5(4) . .
C6 C5 N1 52.7(6) . .
C6 C5 C4 98.6(7) . .
N1 C5 C4 45.9(3) . .
C6 C6 N1 64.6(5) 2_655 .
C6 C6 C5 128.6(5) 2_655 .
N1 C6 C5 64.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.0389(11) 12_655
Co1 O1 2.0389(11) 4_556
Co1 O1 2.0389(11) .
Co1 O1 2.0389(11) 9_656
Co1 O2 2.1806(12) 9_656
Co1 O2 2.1806(12) .
O1 C1 1.2458(15) .
O2 C4 1.222(6) .
O2 C4 1.222(6) 2_655
O2 Co1 2.1806(12) 2_655
C1 O1 1.2458(15) 11_565
C1 C2 1.510(3) .
C2 C3 1.380(2) .
C2 C3 1.380(2) 11_565
C3 C3 1.378(3) 7_546
C3 H3 0.9300 .
N1 C4 1.250(7) .
N1 C4 1.250(7) 2_655
N1 C6 1.414(9) .
N1 C6 1.414(9) 2_655
N1 C5 1.597(9) .
N1 C5 1.597(9) 2_655
C4 C4 1.005(11) 2_655
C4 C5 1.610(9) .
C5 C6 1.588(15) .
C6 C6 1.21(2) 2_655
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
O1 Co1 O1 C1 80.8(2) 12_655 .
O1 Co1 O1 C1 -99.2(2) 4_556 .
O2 Co1 O1 C1 168.0(2) 9_656 .
O2 Co1 O1 C1 -12.0(2) . .
O1 Co1 O2 C4 161.2(3) 12_655 .
O1 Co1 O2 C4 -18.8(3) 4_556 .
O1 Co1 O2 C4 -104.2(3) . .
O1 Co1 O2 C4 75.8(3) 9_656 .
O1 Co1 O2 C4 104.2(3) 12_655 2_655
O1 Co1 O2 C4 -75.8(3) 4_556 2_655
O1 Co1 O2 C4 -161.2(3) . 2_655
O1 Co1 O2 C4 18.8(3) 9_656 2_655
O1 Co1 O2 Co1 -47.30(4) 12_655 2_655
O1 Co1 O2 Co1 132.70(4) 4_556 2_655
O1 Co1 O2 Co1 47.30(4) . 2_655
O1 Co1 O2 Co1 -132.70(4) 9_656 2_655
Co1 O1 C1 O1 -30.2(4) . 11_565
Co1 O1 C1 C2 151.42(17) . .
O1 C1 C2 C3 -179.9(3) 11_565 .
O1 C1 C2 C3 -1.3(4) . .
O1 C1 C2 C3 1.3(4) 11_565 11_565
O1 C1 C2 C3 179.9(3) . 11_565
C3 C2 C3 C3 -1.6(6) 11_565 7_546
C1 C2 C3 C3 179.6(3) . 7_546
Co1 O2 C4 C4 105.46(16) 2_655 2_655
Co1 O2 C4 C4 -105.46(16) . 2_655
C4 O2 C4 N1 0.0 2_655 .
Co1 O2 C4 N1 105.46(16) 2_655 .
Co1 O2 C4 N1 -105.46(17) . .
C4 O2 C4 C5 180.000(1) 2_655 .
Co1 O2 C4 C5 -74.54(17) 2_655 .
Co1 O2 C4 C5 74.54(16) . .
C6 N1 C4 C4 180.0 . 2_655
C5 N1 C4 C4 180.0 . 2_655
C5 N1 C4 C4 0.0 2_655 2_655
C4 N1 C4 O2 0.0 2_655 .
C6 N1 C4 O2 180.0 . .
C5 N1 C4 O2 180.0 . .
C5 N1 C4 O2 0.0 2_655 .
C4 N1 C4 C5 180.0 2_655 .
C6 N1 C4 C5 0.0 . .
C5 N1 C4 C5 180.0 2_655 .
C4 N1 C5 C6 180.0 . .
C4 N1 C5 C6 180.0 2_655 .
C6 N1 C5 C6 0.0 2_655 .
C4 N1 C5 C4 0.0 2_655 .
C6 N1 C5 C4 180.0 . .
C6 N1 C5 C4 180.0 2_655 .
C4 C4 C5 C6 0.0 2_655 .
O2 C4 C5 C6 180.000(1) . .
N1 C4 C5 C6 0.0 . .
C4 C4 C5 N1 0.0 2_655 .
O2 C4 C5 N1 180.000(1) . .
C5 N1 C6 C6 180.0 . 2_655
C5 N1 C6 C6 0.0 2_655 2_655
C4 N1 C6 C5 0.0 . .
C6 N1 C6 C5 180.0 2_655 .
C5 N1 C6 C5 180.0 2_655 .
N1 C5 C6 C6 0.0 . 2_655
C4 C5 C6 C6 0.0 . 2_655
C4 C5 C6 N1 0.0 . .
