The densely fluorinated nanospace of a porous coordination polymer composed of perfluorobutyl-functionalized ligands
Hyung Joon Jeon; Ryotaro Matsuda; Prakash Kanoo; Hiroshi Kajiro; Liangchun Li; Hiroshi Sato; Yongtai Zheng; Susumu Kitagawa; Chem.Commun. 50 (2014) 10861–; doi:10.1039/C4cc04505J

data_7115605
_publ_section_title
;
 The densely fluorinated nanospace of a porous coordination polymer
 composed of perfluorobutyl-functionalized ligands
;
_journal_name_full               Chem.Commun.
_journal_page_first              10861
_journal_paper_doi               10.1039/C4cc04505J
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C46 H26 Cu F36 N4 O6'
_chemical_formula_weight         1478.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                84.153(4)
_cell_angle_beta                 89.737(5)
_cell_angle_gamma                64.833(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3845(9)
_cell_length_b                   10.7053(9)
_cell_length_c                   27.400(3)
_cell_measurement_temperature    103(2)
_cell_volume                     2740.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19586
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.9719
_exptl_absorpt_correction_T_min  0.9189
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1462
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         10347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0677P)^2^+0.7530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                8260
_reflns_number_total             10347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc04505j2.cif
_cod_data_source_block           ydkr
_cod_original_cell_volume        2740.0(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7115605