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_7055172
_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         'C12 H10 O4 P, C6 H7 Cl N, 0.5(C6 H6)'
_chemical_formula_sum            'C21 H20 Cl N O4 P'
_chemical_formula_weight         416.80
_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'
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_audit_update_record
;
2015-09-09 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                67.80(3)
_cell_angle_beta                 80.388(17)
_cell_angle_gamma                74.82(2)
_cell_formula_units_Z            2
_cell_length_a                   6.7856(6)
_cell_length_b                   11.797(5)
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_cell_measurement_temperature    297(2)
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_computing_cell_refinement
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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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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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_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
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'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'

;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
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_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'MAR345 image plate'
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;
'130 images, \D\F 2.0\% '
' 47 images, \D\F 2.0\% '
;
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_radiation_source         'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.959
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_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.225
_diffrn_reflns_theta_max         25.225
_diffrn_reflns_theta_min         3.120
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77688
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_exptl_absorpt_process_details
;
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.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       rod
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0683P)^2^+0.5810P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1417
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3175
_reflns_number_total             3723
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj02588e2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7055170--7055173.cif.'
_cod_database_code               7055172
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              58957