Weak and strong hydrogen-bonding patterns in the structure of 2,4-bis(2-hydroxybenzoyl)-2,3-dihydro-1<i>H</i>-pyrido[2,1-<i>b</i>][1,3]benzothiazole
Quiroga, Jairo; Insuasty, Braulio; Abonia, Rodrigo; Hernández, Pedro; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Low, John Nicolson; Acta Crystallographica Section C 56 (2000) 1460–1461; doi:10.1107/S0108270100012397

data_2011615
_publ_section_title
;Weak and strong hydrogen-bonding patterns in the structure of
 2,4-bis(2-hydroxybenzoyl)-2,3-dihydro-1<i>H</i>-pyrido[2,1-<i>b</i>][1,3]benzothiazole
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1460
_journal_page_last               1461
_journal_paper_doi               10.1107/S0108270100012397
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C25 H19 N O4 S'
_chemical_formula_sum            'C25 H19 N O4 S'
_chemical_formula_weight         429.47
_chemical_name_systematic
;
2,4-bis(2-hydroxybenzoyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.12(3)
_cell_angle_beta                 99.38(3)
_cell_angle_gamma                94.75(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4978(15)
_cell_length_b                   11.265(2)
_cell_length_c                   12.322(3)
_cell_measurement_reflns_used    4393
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.99
_cell_volume                     966.0(4)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    ' PLATON (Spek, 2000)'
_computing_publication_material
'SHELXL97  and WordPerfect macro PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .039
_diffrn_reflns_av_sigmaI/netI    .0452
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14805
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .203
_exptl_absorpt_correction_T_max  .9702
_exptl_absorpt_correction_T_min  .9557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995 & 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .15
_refine_diff_density_max         .254
_refine_diff_density_min         -.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          .0557
_refine_ls_R_factor_gt           .0411
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0558P)^2^+0.2149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1107
_reflns_number_gt                3506
_reflns_number_total             4393
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gs1110.cif
_cod_data_source_block           IV
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        966.0(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2011615
_cod_database_fobs_code          2011615