4-(2-Carboxybenzoyl)-2(3<i>H</i>)-benzothiazolone
Lamiot, J.; Baert, F.; Taverne, T.; Houssin, R.; Lesieur, I.; Acta Crystallographica Section C 51 (1995) 1912–1915; doi:10.1107/S0108270195003179

data_2003851
_publ_section_title
;
 4-(2-Carboxybenzoyl)-2(3<i>H</i>)-benzothiazolone
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1912
_journal_page_last               1915
_journal_paper_doi               10.1107/S0108270195003179
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C15 H9 N O4 S'
_chemical_formula_weight         299.2
_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_type_scat_source
'IntTabIV and Stewart, Davidson & Simpson (1965)'
_cell_angle_alpha                98.83(3)
_cell_angle_beta                 94.21(3)
_cell_angle_gamma                108.65(3)
_cell_formula_units_Z            2
_cell_length_a                   6.015(2)
_cell_length_b                   8.052(3)
_cell_length_c                   14.387(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      27
_cell_measurement_theta_min      20
_cell_volume                     646.8(4)
_computing_cell_refinement
;
CAD4 programs, Enraf-Nonius.
;
_computing_data_collection
;
CAD4 programs, Enraf-Nonius.
;
_computing_data_reduction
;
MolEN Fair, (1990).
;
_computing_molecular_graphics
;
ORTEP Johnson (1976)
PLUTO Motherwell & Clegg (1978).
;
_computing_structure_refinement
;
SHELX76 Sheldrick, (1976).
;
_computing_structure_solution
;
SIR88 Burla, Camalli, Cascarano, Giacovazzo, Polidori, Spagna & Viterbo
(1989).
;
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3887
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
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_refine_ls_number_parameters     193
_refine_ls_number_reflns         2522
_refine_ls_R_factor_obs          0.0496
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.001F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0557
_reflns_number_observed          2522
_reflns_number_total             3764
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1240.cif
_cod_data_source_block           ab1240a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.001F~o~^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F~o~) + 0.001F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        646.6(4)
_cod_database_code               2003851