Synthesis and Characterization of Phosphine-Functionalized Metal–Organic Frameworks Based on MOF-5 and MIL-101 Topologies
Morel, Flavien L.; Ranocchiari, Marco; van Bokhoven, Jeroen A.; Industrial & Engineering Chemistry Research 53 (2014) 9120–; doi:10.1021/ie403549v

data_1514169
_publ_section_title
;
 Synthesis and Characterization of Phosphine-Functionalized Metal--Organic
 Frameworks Based on MOF-5 and MIL-101 Topologies
;
_journal_issue                   22
_journal_name_full
'Industrial &amp; Engineering Chemistry Research'
_journal_page_first              9120
_journal_paper_doi               10.1021/ie403549v
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C20 H19 O7 P'
_chemical_formula_weight         402.32
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.9760(10)
_cell_angle_beta                 90.8220(10)
_cell_angle_gamma                105.1710(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2111(7)
_cell_length_b                   9.9850(8)
_cell_length_c                   10.5450(8)
_cell_measurement_temperature    296(2)
_cell_volume                     930.09(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.916
_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  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14453
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.17
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.9758
_exptl_absorpt_correction_T_min  0.9525
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0504P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                4271
_reflns_number_total             5507
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ie403549v_si_002.cif
_cod_data_source_block           mf_5_2_trial1
_cod_depositor_comments          'Adding full bibliography for 1514169.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1514169