Amine-Templated Anionic Metal‒Organic Frameworks with the 4,4′-(Hexafluoroisopropylidene) Bis(benzoic acid) Ligand
Wang, Xiqu; Liu, Lumei; Conato, Marlon; Jacobson, Allan J.; Crystal Growth & Design 11 (2011) 2257–; doi:10.1021/cg1016752

data_4500548
_publ_section_title
;
 Amine-Templated Anionic Metal--Organic Frameworks with the
 4,4&#x2032;-(Hexafluoroisopropylidene) Bis(benzoic acid) Ligand
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2257
_journal_paper_doi               10.1021/cg1016752
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C80 H60 F24 Mn3 N2 O16'
_chemical_formula_weight         1926.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 92.694(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.159(3)
_cell_length_b                   18.840(3)
_cell_length_c                   21.336(3)
_cell_measurement_reflns_used    5287
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      2.36
_cell_volume                     8094(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  Bruker-ApexII
_diffrn_measurement_method       'narrow frame'
_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  0.0786
_diffrn_reflns_av_sigmaI/netI    0.1228
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24577
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            pale-brown
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3892
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.00031(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         9479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0579
_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^)+(0.0462P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                5284
_reflns_number_total             9479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1016752_si_002.cif
_cod_data_source_block           o493LT_(C6H11NH3)2Mn3(hfbba)4
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4500548