A crystalline porous coordination polymer decorated with nitroxyl radicals catalyzes aerobic oxidation of alcohols.
Li, Liangchun; Matsuda, Ryotaro; Tanaka, Iku; Sato, Hiroshi; Kanoo, Prakash; Jeon, Hyung Joon; Foo, Maw Lin; Wakamiya, Atsushi; Murata, Yasujiro; Kitagawa, Susumu; Journal of the American Chemical Society 136 (2014) 7543–7546; doi:10.1021/ja5019095

data_4121854
_publ_section_title
;
 A crystalline porous coordination polymer decorated with nitroxyl
 radicals catalyzes aerobic oxidation of alcohols.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7543
_journal_page_last               7546
_journal_paper_doi               10.1021/ja5019095
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         C44H44CuF6N6O6Si
_chemical_formula_sum            'C44 H44 Cu F6 N6 O6 Si'
_chemical_formula_weight         958.48
_chemical_name_common            FRPCP
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           108
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      108
_symmetry_space_group_name_Hall  'I 4 -2c'
_symmetry_space_group_name_H-M   'I 4 c m'
_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                   21.682(11)
_cell_length_b                   21.682(11)
_cell_length_c                   15.696(8)
_cell_measurement_reflns_used    7713
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.4498
_cell_measurement_theta_min      1.6017
_cell_volume                     7379(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1494
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34941
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  0.9822
_exptl_absorpt_correction_T_min  0.9683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    0.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.83(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         3386
_refine_ls_number_restraints     261
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.1145
_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^)+(0.0500P)^2^+100.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2258
_refine_ls_wR_factor_ref         0.2378
_reflns_number_gt                2819
_reflns_number_total             3386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5019095_si_003.cif
_cod_data_source_block           FRPCP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4121853--4121854.cif.
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_cod_database_code               4121854