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_7213741
_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>'-(2-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>'-(2-methoxy-benzylidene)-hydrazine
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.64540(10)
_cell_length_b                   10.9886(2)
_cell_length_c                   21.2138(4)
_cell_measurement_reflns_used    7711
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      76.3178
_cell_measurement_theta_min      4.0196
_cell_volume                     1549.11(5)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11602
_diffrn_reflns_theta_full        76.51
_diffrn_reflns_theta_max         76.51
_diffrn_reflns_theta_min         4.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.027
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70929
_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    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.119
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0508P)^2^+0.2628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                3112
_reflns_number_total             3222
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42218f.txt
_cod_data_source_block           c:\nadeem
_cod_original_sg_symbol_Hall     'P 2ac 2ab '
_cod_database_code               7213741