Structural, Magnetic, and Gas Adsorption Study of a Series of Partially Fluorinated Metal-Organic Frameworks (HF-MOFs)
Pradip Pachfule; Raja Das; Pankaj Poddar; Rahul Banerjee; Inorganic Chemistry 50 (2011) 3855–3865; doi:10.1021/ic1017246

data_4324934
_publ_contact_author
;
Dr. Rahul Banerjee
Scientist
Physical/Materials Chemistry Division  
National Chemical Laboratory
Dr. Homi Bhaba Road
Pune 411008, India
;
_publ_contact_author_email       r.banerjee@ncl.res.in
_publ_contact_author_fax         '91 020 2590 2636'
_publ_contact_author_phone       '91 020 2590 2535'
_publ_section_title
;
 Structural, Magnetic, and Gas Adsorption Study of a Series of Partially
 Fluorinated Metal-Organic Frameworks (HF-MOFs)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3855
_journal_page_last               3865
_journal_paper_doi               10.1021/ic1017246
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         '2(C23 H15 F6 Mn N O4), H2O'
_chemical_formula_sum            'C46 H32 F12 Mn2 N2 O9'
_chemical_formula_weight         1094.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_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                 105.461(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   28.086(8)
_cell_length_b                   7.583(2)
_cell_length_c                   12.109(3)
_cell_measurement_reflns_used    4365
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      1.85
_cell_volume                     2485.6(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1027
_diffrn_reflns_av_sigmaI/netI    0.1112
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11958
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.8787
_exptl_absorpt_correction_T_min  0.7076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-58'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.371
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4365
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.344
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0873P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1797
_reflns_number_gt                2991
_reflns_number_total             4365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1017246_si_002_3.cif
_cod_data_source_block           Mn-FMOF-D
_cod_database_code               4324934