Detailed studies of the interaction of 3-chloroaniline with O,O′-diphenylphosphorylisothiocyanate
Babashkina, Maria G.; Robeyns, Koen; Filinchuk, Yaroslav; Safin, Damir A.; New J. Chem. 40 (2016) 1230–; doi:10.1039/C5NJ02588E

data_7055173
_publ_section_title
;
 Detailed studies of the interaction of 3-chloroaniline with
 O,O&#x2032;-diphenylphosphorylisothiocyanate
;
_journal_issue                   2
_journal_name_full               'New J. Chem.'
_journal_page_first              1230
_journal_paper_doi               10.1039/C5NJ02588E
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C13 H15 Cl N2 S'
_chemical_formula_sum            'C13 H15 Cl N2 S'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
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;
2015-09-09 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.453(6)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'

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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_measurement_method       '122 images, \D\F 1.5\% '
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0346
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_diffrn_reflns_number            9066
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.236
_diffrn_reflns_theta_max         25.236
_diffrn_reflns_theta_min         3.022
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2524
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0552
_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^)+(0.1146P)^2^+0.4718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1878
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1830
_reflns_number_total             2524
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj02588e2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7055170--7055173.cif.'
_cod_database_code               7055173
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              58083