#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:29:58 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179020 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/18/4121830.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_4121830
loop_
_publ_author_name
'Sadakiyo, Masaaki'
'Yamada, Teppei'
'Honda, Kyohei'
'Matsui, Hiroshi'
'Kitagawa, Hiroshi'
_publ_section_title
;
 Control of crystalline proton-conducting pathways by water-induced
 transformations of hydrogen-bonding networks in a metal-organic
 framework.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7701
_journal_page_last               7707
_journal_paper_doi               10.1021/ja5022014
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C12 H18 N2 O16 Zn2'
_chemical_formula_weight         577.02
_chemical_name_common            (NH4)2{HOOC(CH2)4COOH}[Zn2(C2O4)3]
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.3140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7002(7)
_cell_length_b                   16.4928(10)
_cell_length_c                   9.1611(8)
_cell_measurement_temperature    113(2)
_cell_volume                     1104.51(15)
_computing_molecular_graphics    'yadokari-XG (K. Wakita, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (M. C. Burla, et.al. 2002)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7988
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    2.250
_exptl_absorpt_correction_T_max  0.8958
_exptl_absorpt_correction_T_min  0.5064
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.547
_refine_diff_density_min         -1.721
_refine_diff_density_rms         0.484
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0523
_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)+(0.1315P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1730
_refine_ls_wR_factor_ref         0.2038
_reflns_number_gt                2058
_reflns_number_total             2488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5022014_si_002.cif
_cod_data_source_block           ZnADP_0H2O
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

 Adding full bibliography for 4121829--4121830.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4121830
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Zn1 Zn 0.02930(6) 0.16343(3) 0.99248(5) 0.0118(3) Uani 1 1 d
O2 O -0.1251(4) 0.25052(19) 0.8455(4) 0.0158(7) Uani 1 1 d
O1 O -0.1379(4) 0.07038(18) 0.8727(3) 0.0144(6) Uani 1 1 d
O5 O -0.1251(4) 0.17795(19) 1.1390(4) 0.0144(7) Uani 1 1 d
O6 O 0.1738(4) 0.06356(18) 1.1106(3) 0.0145(6) Uani 1 1 d
O4 O 0.1937(4) 0.18157(19) 0.8528(3) 0.0135(6) Uani 1 1 d
O3 O 0.2044(4) 0.23985(19) 1.1569(3) 0.0149(6) Uani 1 1 d
O8 O 0.4266(4) 0.0255(2) 0.7991(4) 0.0218(7) Uani 1 1 d
O7 O 0.5471(4) 0.0895(2) 0.6391(4) 0.0250(8) Uani 1 1 d
N1 N 0.5106(5) 0.1365(2) 1.0957(4) 0.0182(8) Uani 1 1 d
C2 C 0.1321(5) 0.2343(3) 0.7526(5) 0.0131(8) Uani 1 1 d
C3 C -0.0907(5) 0.0019(2) 0.9310(4) 0.0132(8) Uani 1 1 d
C1 C -0.0566(6) 0.2721(3) 0.7464(5) 0.0132(8) Uani 1 1 d
C4 C 0.4095(6) 0.0546(3) 0.6724(5) 0.0169(9) Uani 1 1 d
C5 C 0.2327(6) 0.0555(3) 0.5409(5) 0.0198(9) Uani 1 1 d
C6 C 0.0898(6) -0.0022(3) 0.5661(5) 0.0217(10) Uani 1 1 d
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'
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
O5 Zn1 O2 90.70(12) . .
O5 Zn1 O1 92.34(12) . .
O2 Zn1 O1 92.01(13) . .
O5 Zn1 O4 164.93(14) . .
O2 Zn1 O4 80.58(11) . .
O1 Zn1 O4 100.18(12) . .
O5 Zn1 O6 94.38(12) . .
O2 Zn1 O6 170.97(12) . .
O1 Zn1 O6 80.35(13) . .
O4 Zn1 O6 95.96(12) . .
O5 Zn1 O3 80.53(12) . .
O2 Zn1 O3 99.11(14) . .
O1 Zn1 O3 166.81(12) . .
O4 Zn1 O3 88.69(12) . .
O6 Zn1 O3 89.09(11) . .
C1 O2 Zn1 112.8(3) . .
C3 O1 Zn1 113.0(3) . .
C1 O5 Zn1 113.3(3) 4_566 .
C3 O6 Zn1 112.6(3) 3_557 .
C2 O4 Zn1 112.9(3) . .
C2 O3 Zn1 112.4(3) 4_566 .
O4 C2 O3 127.1(4) . 4_565
O4 C2 C1 116.0(4) . .
O3 C2 C1 116.8(4) 4_565 .
O6 C3 O1 126.5(4) 3_557 .
O6 C3 C3 117.0(4) 3_557 3_557
O1 C3 C3 116.5(4) . 3_557
O2 C1 O5 126.1(4) . 4_565
O2 C1 C2 117.7(4) . .
O5 C1 C2 116.3(4) 4_565 .
O8 C4 O7 122.3(4) . .
O8 C4 C5 124.2(4) . .
O7 C4 C5 113.5(4) . .
C4 C5 C6 112.7(4) . .
C5 C6 C6 111.6(5) . 3_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 2.068(3) .
Zn1 O2 2.070(3) .
Zn1 O1 2.081(3) .
Zn1 O4 2.085(3) .
Zn1 O6 2.089(3) .
Zn1 O3 2.097(3) .
O2 C1 1.236(5) .
O1 C3 1.254(5) .
O5 C1 1.265(5) 4_566
O6 C3 1.251(5) 3_557
O4 C2 1.245(5) .
O3 C2 1.252(5) 4_566
O8 C4 1.225(5) .
O7 C4 1.323(5) .
C2 O3 1.252(5) 4_565
C2 C1 1.565(6) .
C3 O6 1.251(5) 3_557
C3 C3 1.563(8) 3_557
C1 O5 1.265(5) 4_565
C4 C5 1.508(6) .
C5 C6 1.526(6) .
C6 C6 1.527(9) 3_556
