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_4324933
_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         'C23 H17 Co F6 N O5'
_chemical_formula_sum            'C23 H17 Co F6 N O5'
_chemical_formula_weight         560.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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            4
_cell_length_a                   26.194(13)
_cell_length_b                   10.524(5)
_cell_length_c                   8.243(4)
_cell_measurement_reflns_used    5254
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.170
_cell_measurement_theta_min      1.77
_cell_volume                     2272.3(19)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.1031
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            24044
_diffrn_reflns_theta_full        28.17
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.841
_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            Pink
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       Prismic
_exptl_crystal_F_000             1132.0
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5254
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+1.2236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                4653
_reflns_number_total             5254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1017246_si_002_2.cif
_cod_data_source_block           Co-FMOF-W
_cod_original_cell_volume        2272.4(19)
_cod_original_formula_sum        'C23 H17 Co F6 N O5 '
_cod_database_code               4324933