Facile Control of the Charge Density and Photocatalytic Activity of an Anionic Indium Porphyrin Framework via in Situ Metalation.
Johnson, Jacob A.; Zhang, Xu; Reeson, Tyler C.; Chen, Yu-Sheng; Zhang, Jian; Journal of the American Chemical Society  (2014) 141028135635006–; doi:10.1021/ja5092672

data_4122851
_publ_section_title
;
 Facile Control of the Charge Density and Photocatalytic Activity of an
 Anionic Indium Porphyrin Framework via in Situ Metalation.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141028135635006
_journal_paper_doi               10.1021/ja5092672
_journal_year                    2014
_chemical_formula_moiety         'C100 H52 In3 N4 O16'
_chemical_formula_sum            'C100 H52 In3 N4 O16'
_chemical_formula_weight         1909.91
_chemical_melting_point          ?
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.5482(16)
_cell_length_b                   23.548
_cell_length_c                   31.983(2)
_cell_measurement_temperature    296(2)
_cell_volume                     17735.0(16)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.645
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.41329
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.645
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
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_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            97090
_diffrn_reflns_point_group_measured_fraction_full 0.645
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        14.358
_diffrn_reflns_theta_max         12.475
_diffrn_reflns_theta_min         0.624
_diffrn_source                   Synchrotron
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.7436
_exptl_absorpt_correction_T_min  0.6442
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    0.358
_exptl_crystal_description       block
_exptl_crystal_F_000             1910
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1437
_refine_ls_R_factor_gt           0.0958
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1970P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2790
_refine_ls_wR_factor_ref         0.3034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5042
_reflns_number_total             10554
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5092672_si_002.cif
_cod_data_source_block           UNLPF10_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'Not measured' was changed to '?' -
the value is undefined or not
given.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
/home/saulius/struct/COD-crude-data--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 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_cell_volume        17735.3(17)
_cod_database_code               4122851