Multilevel topological description of molecular packings in 1,2-benzothiazines
Aman, Farhana; Asiri, Abdullah M.; Siddiqui, Waseeq A.; Arshad, Muhammad Nadeem; Ashraf, Adnan; Zakharov, Nikita S.; Blatov, Vladislav A.; CrystEngComm 16 (2014) 1963–; doi:10.1039/c3ce42218f

data_7213742
_publ_section_title
;
 Multilevel topological description of molecular packings in
 1,2-benzothiazines
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1963
_journal_paper_doi               10.1039/c3ce42218f
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C16 H15 N3 O3 S'
_chemical_formula_sum            'C16 H15 N3 O3 S'
_chemical_formula_weight         329.37
_chemical_name_common
;
<i>N</i>-(1,1-Dioxo-2,3-dihydro-1<i>H</i>-1\l^6^-benzo[<i>e</i>][1,2]
thiazin-4-ylidene)-<i>N</i>'-(3-methoxy-benzylidene)-hydrazine
;
_chemical_name_systematic
; 
<i>N</i>-(1,1-Dioxo-2,3-dihydro-1<i>H</i>-1\l^6^-benzo[<i>e</i>][1,2]
thiazin-4-ylidene)-<i>N</i>'-(3-methoxy-benzylidene)-hydrazine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.383(4)
_cell_angle_beta                 107.003(4)
_cell_angle_gamma                112.475(5)
_cell_formula_units_Z            2
_cell_length_a                   8.2437(4)
_cell_length_b                   9.5959(5)
_cell_length_c                   11.1377(6)
_cell_measurement_reflns_used    4254
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      76.3547
_cell_measurement_theta_min      4.2646
_cell_volume                     757.18(8)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas, CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6708
_diffrn_reflns_theta_full        76.55
_diffrn_reflns_theta_max         76.55
_diffrn_reflns_theta_min         4.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+0.1363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                2900
_reflns_number_total             3154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42218f.txt
_cod_data_source_block           c:\nadeem
_cod_original_cell_volume        757.18(7)
_cod_database_code               7213742