Kinetic water stability of an isostructural family of zinc-based pillared metal-organic frameworks.
Jasuja, Himanshu; Burtch, Nicholas C.; Huang, You-Gui; Cai, Yang; Walton, Krista S.; Langmuir : the ACS journal of surfaces and colloids 29 (2013) 633–642; doi:10.1021/la304204k

data_4507434
_publ_section_title
;
 Kinetic water stability of an isostructural family of zinc-based pillared
 metal-organic frameworks.
;
_journal_issue                   2
_journal_name_full
'Langmuir : the ACS journal of surfaces and colloids'
_journal_page_first              633
_journal_page_last               642
_journal_paper_doi               10.1021/la304204k
_journal_volume                  29
_journal_year                    2013
_chemical_formula_sum            'C H N O Zn'
_chemical_formula_weight         108.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_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            28
_cell_length_a                   15.3916(15)
_cell_length_b                   15.3916(15)
_cell_length_c                   9.588(2)
_cell_measurement_temperature    173(2)
_cell_volume                     2271.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1061
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            9779
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    7.303
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_refine_diff_density_max         3.283
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.276
_refine_ls_extinction_coef       0.014(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.981
_refine_ls_R_factor_all          0.2166
_refine_ls_R_factor_gt           0.1470
_refine_ls_shift/su_max          0.381
_refine_ls_shift/su_mean         0.099
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5084
_refine_ls_wR_factor_ref         0.5507
_reflns_number_gt                797
_reflns_number_total             1563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            la304204k_si_002.cif
_cod_data_source_block           c:\hms-2\sad
_cod_original_cell_volume        2271.3(6)
_cod_original_sg_symbol_H-M      P4/mmm
_cod_database_code               4507434