#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:06:59 +0100 (mar 22 de mar de 2016) $
#$Revision: 178885 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/14/4111421.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_4111421
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         'C7 H6 O4 Zn'
_chemical_formula_sum            'C7 H6 O4 Zn'
_chemical_formula_weight         219.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   difmap
_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                   7.261(4)
_cell_length_b                   7.261(4)
_cell_length_c                   25.471(19)
_cell_measurement_reflns_used    1272
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      20.86
_cell_measurement_theta_min      2.92
_cell_volume                     1342.9(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1505
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16739
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    3.619
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.171
_exptl_crystal_description       irregular
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.137
_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   1.093
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0586
_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)+(0.0989P)²+10.1334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1687
_reflns_number_gt                359
_reflns_number_total             485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja045123o_s9.cif
_cod_data_source_block           MOF-77
_cod_original_cell_volume        1342.8(14)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4111421
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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
Zn1 Zn 0.0000 0.2500 0.02854(6) 0.0419(9) Uani 1 2 d S
O1 O -0.1825(12) 0.3879(12) -0.0124(3) 0.084(3) Uani 1 1 d .
O2 O -0.1602(10) 0.1012(9) 0.0718(3) 0.051(2) Uani 1 1 d .
C1 C -0.2207(12) 0.4531(12) -0.0566(3) 0.033(2) Uani 1 1 d .
C2 C -0.3625(11) 0.3562(11) -0.0900(3) 0.026(2) Uani 1 1 d .
C3 C -0.2580(12) 0.2174(13) -0.1250(4) 0.029(2) Uani 1 1 d .
H3A H -0.192(12) 0.270(10) -0.147(3) 0.02(2) Uiso 1 1 d .
H3B H -0.193(11) 0.121(12) -0.104(3) 0.03(2) Uiso 1 1 d .
C4 C -0.5000 0.2500 -0.0551(5) 0.027(3) Uani 1 2 d S
H4 H -0.574(9) 0.343(10) -0.036(3) 0.015(18) Uiso 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
Zn1 0.0555(13) 0.0382(12) 0.0319(11) 0.000 0.000 -0.0229(7)
O1 0.087(6) 0.085(6) 0.080(6) 0.021(5) -0.050(5) -0.041(5)
O2 0.059(5) 0.051(5) 0.043(4) -0.001(3) 0.006(3) -0.029(4)
C1 0.036(5) 0.035(6) 0.027(5) -0.005(4) 0.003(4) -0.006(4)
C2 0.026(4) 0.025(4) 0.027(4) 0.002(4) -0.001(4) -0.006(3)
C3 0.022(5) 0.035(5) 0.030(5) 0.005(5) 0.000(4) 0.003(4)
C4 0.032(7) 0.024(7) 0.025(6) 0.000 0.000 -0.005(6)
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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 Zn1 O2 110.5(4) . 6_454
O2 Zn1 O1 115.1(3) . 6_454
O2 Zn1 O1 100.5(3) 6_454 6_454
O2 Zn1 O1 100.5(3) . .
O2 Zn1 O1 115.1(3) 6_454 .
O1 Zn1 O1 115.7(6) 6_454 .
C1 O1 Zn1 145.2(9) . .
C1 O2 Zn1 121.9(6) 14_545 .
O2 C1 O1 122.4(8) 14 .
O2 C1 C2 118.5(8) 14 .
O1 C1 C2 118.7(8) . .
C1 C2 C3 111.5(7) . 16_565
C1 C2 C4 110.5(6) . .
C3 C2 C4 109.6(6) 16_565 .
C1 C2 C3 107.1(6) . .
C3 C2 C3 109.1(5) 16_565 .
C4 C2 C3 108.9(6) . .
C2 C3 C2 110.2(7) 11 .
C2 C4 C2 109.6(9) . 6_354
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.932(6) .
Zn1 O2 1.932(6) 6_454
Zn1 O1 1.962(9) 6_454
Zn1 O1 1.962(9) .
O1 C1 1.252(11) .
O2 C1 1.224(10) 14_545
C1 O2 1.224(10) 14
C1 C2 1.508(11) .
C2 C3 1.533(12) 16_565
C2 C4 1.543(10) .
C2 C3 1.545(12) .
C3 C2 1.533(12) 11
C4 C2 1.543(10) 6_354
