Simultaneous Improvement of Mechanical and Fire-Safety Properties of Polymer Composites with Phosphonate-Loaded MOF Additives.
Qi, Xiao-Lin; Zhou, Dong-Dong; Zhang, Jing; Hu, Shuang; Haranczyk, Maciej; Wang, De-Yi; ACS applied materials & interfaces 11 (2019) 20325–20332; doi:10.1021/acsami.9b02357

data_4514459
_publ_section_title
;
 Simultaneous Improvement of Mechanical and Fire-Safety Properties of
 Polymer Composites with Phosphonate-Loaded MOF Additives.
;
_journal_issue                   22
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              20325
_journal_page_last               20332
_journal_paper_doi               10.1021/acsami.9b02357
_journal_volume                  11
_journal_year                    2019
_chemical_formula_sum            'C331.78 H313.34 Cu48 O278.78 P14.59'
_chemical_formula_weight         12262.78
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 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            1
_cell_length_a                   26.3260(13)
_cell_length_b                   26.326
_cell_length_c                   26.326
_cell_measurement_reflns_used    27368
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      0.39
_cell_volume                     18245.5(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Rayonix MX300 CCD'
_diffrn_measurement_method       '/w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82657
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            27368
_diffrn_reflns_theta_full        32.38
_diffrn_reflns_theta_max         32.38
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    2.215
_exptl_absorpt_correction_T_max  0.8089
_exptl_absorpt_correction_T_min  0.8089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             6145
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1048
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1489P)^2^+419.8126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2466
_refine_ls_wR_factor_ref         0.2487
_reflns_number_gt                979
_reflns_number_total             1048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am9b02357_si_002.cif
_cod_data_source_block           cum
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               4514459