Phosphonate appended porphyrins as versatile chemosensors for selective detection of trinitrotoluene.
Venkatramaiah, N.; Pereira, Carla F.; Mendes, Ricardo F.; Paz, Filipe A Almeida; Tomé, João P C; Analytical chemistry 87 (2015) 4515–4522; doi:10.1021/acs.analchem.5b00772

data_1552954
_publ_section_title
;
 Phosphonate appended porphyrins as versatile chemosensors for selective
 detection of trinitrotoluene.
;
_journal_issue                   8
_journal_name_full               'Analytical chemistry'
_journal_page_first              4515
_journal_page_last               4522
_journal_paper_doi               10.1021/acs.analchem.5b00772
_journal_volume                  87
_journal_year                    2015
_chemical_formula_moiety         'C44 H32 N4 O12 P4, 2(C2 H8 N)'
_chemical_formula_sum            'C48 H48 N6 O12 P4'
_chemical_formula_weight         1024.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                70.854(2)
_cell_angle_beta                 82.606(2)
_cell_angle_gamma                77.840(2)
_cell_formula_units_Z            2
_cell_length_a                   13.1137(9)
_cell_length_b                   13.9435(10)
_cell_length_c                   17.8162(13)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.67
_cell_measurement_theta_min      2.43
_cell_volume                     3002.2(4)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_collection       'APEX2 2012.4 (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Quest Kappa PHOTON100'
_diffrn_measurement_method       '\w / \f scans'
_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  0.0461
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53159
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.586
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS (Sheldrick, 1997)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6856
_platon_squeeze_details
;
TITL solve in P-1
CELL   13.1137   13.9435   17.8162     70.85     82.61     77.84
SPGR P-1
C101 0.661 0.099 0.729 !       5.02 eA-3
C102 0.426 0.826 0.263 !       3.77 eA-3
C103 0.146 0.840 0.218 !       2.83 eA-3
C104 0.752 0.197 0.906 !       2.78 eA-3
Q105 0.750 0.687 0.361 !       2.74 eA-3
C106 0.176 0.868 0.986 !       2.69 eA-3
C107 0.168 0.875 0.904 !       2.64 eA-3
C108 0.361 0.098 0.936 !       2.25 eA-3
C109 0.361 0.060 0.959 !       2.25 eA-3
C110 0.141 0.905 0.948 !       2.23 eA-3
C111 0.778 0.198 0.969 !       2.16 eA-3
C112 0.111 0.846 0.284 !       2.06 eA-3
C113 0.217 0.856 0.264 !       2.03 eA-3
Q114 0.230 0.628 0.425 !       1.99 eA-3
C115 0.845 0.209 0.721 !       1.93 eA-3
C116 0.659 0.989 0.894 !       1.93 eA-3
C117 0.644 0.871 0.042 !       1.91 eA-3
C118 0.596 0.995 0.095 !       1.90 eA-3
C119 0.612 1.004 0.044 !       1.84 eA-3
C120 0.635 0.974 0.010 !       1.76 eA-3
C121 0.123 0.993 0.902 !       1.73 eA-3
C122 0.531 0.130 0.813 !       1.71 eA-3
C123 0.128 0.931 0.080 !       1.70 eA-3
C124 0.656 0.818 0.095 !       1.69 eA-3
C125 0.263 0.843 0.986 !       1.51 eA-3
Q126 0.012 0.339 0.861 !       1.51 eA-3
C127 0.637 0.032 0.946 !       1.50 eA-3
Q128 0.251 0.917 0.419 !       1.47 eA-3
C129 0.249 0.894 0.948 !       1.46 eA-3
C130 0.220 0.759 0.201 !       1.45 eA-3
C131 0.125 0.961 0.027 !       1.38 eA-3
Q132 0.121 0.285 0.736 !       1.35 eA-3
C133 0.872 0.075 0.108 !       1.35 eA-3
C134 0.716 0.040 0.782 !       1.29 eA-3
C135 0.802 0.100 0.053 !       1.28 eA-3
C136 0.110 0.995-0.010 !       1.28 eA-3
C137 0.081 0.974-0.002 !       1.27 eA-3
C138 0.659 0.885 0.971 !       1.25 eA-3
C139 0.373 0.052 0.888 !       1.20 eA-3
C140 0.777 0.227 0.037 !       1.20 eA-3
C141 0.096 0.930 0.160 !       1.18 eA-3
C142 0.909 0.056 0.063 !       1.16 eA-3
C143 0.035 0.995 0.843 !       1.15 eA-3
Q144 0.283 0.410 0.591 !       1.12 eA-3
Q145 0.019 0.678 0.180 !       1.10 eA-3
C146 0.611 0.861 0.122 !       1.09 eA-3
C147 0.135 0.914 0.015 !       1.09 eA-3
C148 0.592 0.793 0.158 !       1.05 eA-3
Q149 0.981 0.353 0.793 !       1.03 eA-3
C150 0.187 0.955 0.857 !       1.01 eA-3
Q151 0.201 0.842 0.417 !       0.99 eA-3
C152 0.091 0.948 0.197 !       0.99 eA-3
Q153 0.934 0.740 0.127 !       0.98 eA-3
Q154 0.312 0.601 0.721 !       0.97 eA-3
C155 0.191 0.729 0.234 !       0.97 eA-3
C156 0.865 0.075 0.826 !       0.97 eA-3
Q157 0.832 0.655 0.273 !       0.94 eA-3
Q158 0.967 0.682 0.267 !       0.93 eA-3
Q159 0.794 0.086 0.484 !       0.90 eA-3
Q160 0.887 0.786 0.183 !       0.90 eA-3
Q161 0.232 0.171 0.658 !       0.87 eA-3
Q162 0.821 0.496 0.954 !       0.86 eA-3
Q163 0.812 0.734 0.402 !       0.85 eA-3
Q164 0.323 0.399 0.090 !       0.84 eA-3
C165 0.970 0.981 0.013 !       0.83 eA-3
Q166 0.249 0.947 0.469 !       0.83 eA-3
Q167 0.608 0.523 0.186 !       0.82 eA-3
C168 0.779 0.241 0.090 !       0.81 eA-3
Q169 0.082 0.569 0.083 !       0.80 eA-3
C170 0.014 0.999 0.951 !       0.80 eA-3
Q171 0.891 0.578 0.174 !       0.80 eA-3
Q172 0.721 0.406 0.533 !       0.80 eA-3
Q173 0.783 0.551 0.814 !       0.79 eA-3
Q174 0.965 0.284 0.176 !       0.79 eA-3
Q175 0.092 0.018 0.794 !       0.78 eA-3
Q176 0.967 0.324 0.017 !       0.77 eA-3
Q177 0.643 0.526 0.064 !       0.77 eA-3
Q178 0.248 0.618 0.826 !       0.77 eA-3
Q179 0.338 0.251 0.662 !       0.77 eA-3
C180 0.723 0.054 0.090 !       0.77 eA-3
Q181 0.264 1.005 0.479 !       0.76 eA-3
Q182 0.748 0.303 0.562 !       0.75 eA-3
Q183 0.419 0.945 0.644 !       0.74 eA-3
Q184 0.532 0.509 0.347 !       0.74 eA-3
C185 0.892 0.952 0.061 !       0.74 eA-3
Q186 0.969 0.734 0.874 !       0.74 eA-3
Q187 0.488 0.508 0.280 !       0.74 eA-3
Q188 0.598 0.528 0.121 !       0.73 eA-3
Q189 0.082 0.393 0.830 !       0.73 eA-3
Q190 0.840 0.280 0.642 !       0.73 eA-3
Q191 0.771 0.408 0.143 !       0.73 eA-3
Q192 0.637 0.046 0.377 !       0.72 eA-3
Q193 0.202 0.912 0.468 !       0.72 eA-3
Q194 0.870 0.500 0.855 !       0.72 eA-3
Q195 0.780 0.011 0.469 !       0.72 eA-3
Q196 0.944 0.753 0.501 !       0.72 eA-3
Q197 0.831 0.486 0.837 !       0.72 eA-3
Q198 0.343 0.934 0.651 !       0.72 eA-3
Q199 0.783 0.510-0.007 !       0.71 eA-3
(replace by semicolon in column 1 when used as .sqf)
;
_refine_diff_density_max         2.060
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         13653
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0885
_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^)+(0.1024P)^2^+9.1199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2302
_refine_ls_wR_factor_ref         0.2566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8769
_reflns_number_total             13653
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ac5b00772_si_001.cif
_cod_data_source_block           H2TTPA
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Triclinic' changed to
'triclinic' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               1552954
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.993
_shelxl_version_number           2014-3