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_1552953
_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         'C61 H668 N4 O12 P4, 0.7(H2 O)'
_chemical_formula_sum            'C61 H69.4 N4 O12.7 P4'
_chemical_formula_weight         1185.68
_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   mixed
_audit_creation_date             '08 July 2014'
_audit_creation_method           'SHELXL-2014, manual editing plus enCIFer'
_cell_angle_alpha                97.941(4)
_cell_angle_beta                 94.830(4)
_cell_angle_gamma                96.958(4)
_cell_formula_units_Z            1
_cell_length_a                   6.5913(5)
_cell_length_b                   13.2499(10)
_cell_length_c                   17.1269(12)
_cell_measurement_reflns_used    8087
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.41
_cell_volume                     1462.74(19)
_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      180(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Kappa APEX II'
_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  0.0448
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24636
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.523
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS (Sheldrick, 1997)
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       Plate
_exptl_crystal_F_000             625
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   0.7372
_exptl_transmission_factor_min   0.7278
_refine_diff_density_max         1.646
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6667
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1403P)^2^+1.3909P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2263
_refine_ls_wR_factor_ref         0.2590
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4209
_reflns_number_total             6667
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ac5b00772_si_001.cif
_cod_data_source_block           H2TPPE
_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_original_formula_sum        'C61 H69.40 N4 O12.70 P4'
_cod_database_code               1552953
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.994
_shelxl_version_number           2014-3