Control of crystalline proton-conducting pathways by water-induced transformations of hydrogen-bonding networks in a metal-organic framework.
Sadakiyo, Masaaki; Yamada, Teppei; Honda, Kyohei; Matsui, Hiroshi; Kitagawa, Hiroshi; Journal of the American Chemical Society 136 (2014) 7701–7707; doi:10.1021/ja5022014

data_4121829
_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 H22 N2 O18 Zn2'
_chemical_formula_weight         613.06
_chemical_name_common            (NH4)2{HOOC(CH2)4COOH}[Zn2(C2O4)3](H2O)2
_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                 104.019(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.606(7)
_cell_length_b                   16.812(14)
_cell_length_c                   8.963(7)
_cell_measurement_temperature    113(2)
_cell_volume                     1112.0(16)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7927
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         4.21
_exptl_absorpt_coefficient_mu    2.248
_exptl_absorpt_correction_T_max  0.7292
_exptl_absorpt_correction_T_min  0.6621
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.621
_refine_diff_density_min         -2.084
_refine_diff_density_rms         0.579
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.257
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0580
_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^)+(0.1307P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.2020
_reflns_number_gt                2136
_reflns_number_total             2506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5022014_si_003.cif
_cod_data_source_block           ZnADP_2H2O
_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               4121829