Hysteretic sorption of light gases by a porous metal-organic framework containing tris(para-carboxylated) triphenylphosphine oxide.
Humphrey, Simon M; Oungoulian, Shaunt E; Yoon, Ji Woong; Hwang, Young Kyu; Wise, Erica R; Chang, Jong-San; Chemical communications (Cambridge, England)  (2008) 2891–2893; doi:10.1039/b802809e

data_7103189
_publ_section_title
;
 Hysteretic sorption of light gases by a porous metal-organic framework
 containing tris(para-carboxylated) triphenylphosphine oxide.
;
_journal_issue                   25
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2891
_journal_page_last               2893
_journal_paper_doi               10.1039/b802809e
_journal_year                    2008
_chemical_formula_moiety         'C42 H31 O18 P2 Zn3'
_chemical_formula_sum            'C42 H31 O18 P2 Zn3'
_chemical_formula_weight         1081.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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            8
_cell_length_a                   22.9079(9)
_cell_length_b                   22.9079(9)
_cell_length_c                   22.9079(9)
_cell_measurement_reflns_used    22240
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.11
_cell_measurement_theta_min      1.02
_cell_volume                     12021.4(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_sigmaI/netI    0.0811
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10121
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    1.297
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4376
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_platon_squeeze_void_average_x   -0.016
_platon_squeeze_void_average_y   0.005
_platon_squeeze_void_average_z   0.004
_platon_squeeze_void_count_electrons 158.6
_platon_squeeze_void_volume      5340.5
_refine_diff_density_max         1.297
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2602
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.1040
_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^)+(0.1972P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2589
_refine_ls_wR_factor_ref         0.2915
_reflns_number_gt                1600
_reflns_number_total             2602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802809e.txt
_cod_data_source_block           pcm4a_SQUEEZE
_cod_original_sg_symbol_H-M      Pa-3
_cod_database_code               7103189