N-Salicylidene aniline derivatives based on the N′-thiophosphorylated thiourea scaffold
Safin, Damir A.; Babashkina, Maria G.; Robeyns, Koen; Bolte, Michael; Garcia, Yann; CrystEngComm 16 (2014) 7053–; doi:10.1039/C4CE00598H

data_7216249
_publ_section_title
;
 N-Salicylidene aniline derivatives based on the
 N&#x2032;-thiophosphorylated thiourea scaffold
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              7053
_journal_paper_doi               10.1039/C4CE00598H
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C19 H24 Br N4 O3 P S2'
_chemical_formula_sum            'C19 H24 Br N4 O3 P S2'
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_measurement_method       '79 images, \D\F 3.0\%'
_diffrn_radiation_monochromator  'Zr filter'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0498
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_number            8518
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.293
_diffrn_reflns_theta_min         2.532
_exptl_absorpt_coefficient_mu    1.987
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.685
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4077
_refine_ls_number_restraints     0
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+1.0846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3618
_reflns_number_total             4077
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce00598h2.cif
_cod_data_source_block           safin140
_cod_depositor_comments
'Adding full bibliography for 7216246--7216251.cif.'
_cod_database_code               7216249
_shelxl_version_number           2013-4
_shelx_res_checksum              70256