A New Approach to Non-Coordinating Anions: Lewis Acid Enhancement of Porphyrin Metal Centers in a Zwitterionic Metal-Organic Framework.
Johnson, Jacob A.; Petersen, Brenna M.; Kormos, Attila; Echeverría, Elena; Chen, Yu-Sheng; Zhang, Jian; Journal of the American Chemical Society 138 (2016) 10293–10298; doi:10.1021/jacs.6b05626

data_4130653
_publ_section_title
;
 A New Approach to Non-Coordinating Anions: Lewis Acid Enhancement of
 Porphyrin Metal Centers in a Zwitterionic Metal-Organic Framework.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10293
_journal_page_last               10298
_journal_paper_doi               10.1021/jacs.6b05626
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C100 H52 Cl Fe In2 N4 O16'
_chemical_formula_sum            'C100 H52 Cl Fe In2 N4 O16'
_chemical_formula_weight         1886.40
_chemical_name_common            UNLPF-15
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n n 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            2
_cell_length_a                   23.412(6)
_cell_length_b                   23.428(6)
_cell_length_c                   32.108(9)
_cell_measurement_reflns_used    5026
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.739
_cell_measurement_theta_min      4.327
_cell_volume                     17611(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.47398
_diffrn_reflns_av_R_equivalents  0.1814
_diffrn_reflns_av_sigmaI/netI    0.1026
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            104672
_diffrn_reflns_theta_full        13.12
_diffrn_reflns_theta_max         13.12
_diffrn_reflns_theta_min         0.72
_exptl_absorpt_coefficient_mu    0.104
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    0.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Octahedra
_exptl_crystal_F_000             1898
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.00010(9)
_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   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         8212
_refine_ls_number_restraints     196
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.1857
_refine_ls_R_factor_gt           0.0803
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1249P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2552
_reflns_number_gt                3421
_reflns_number_total             8212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b05626_si_004.cif
_cod_data_source_block           UNLPF_15
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      Pnnm
_cod_database_code               4130653