Anticancer agent chloroquinoxaline sulfonamide
Liu, M.; Ruble, J.R.; Arora, S.K.; Acta Crystallographica Section C 50 (1994) 2032–2033; doi:10.1107/S0108270194003331

data_2010283
_publ_section_title
;
 Anticancer agent chloroquinoxaline sulfonamide
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2032
_journal_page_last               2033
_journal_paper_doi               10.1107/S0108270194003331
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C14 H11 Cl N4 O2 S'
_chemical_formula_weight         334.8
_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
_cell_angle_alpha                77.36(3)
_cell_angle_beta                 85.04(3)
_cell_angle_gamma                64.43(3)
_cell_formula_units_Z            2
_cell_length_a                   7.924(4)
_cell_length_b                   9.211(3)
_cell_length_c                   11.188(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      17.2
_cell_measurement_theta_min      15.4
_cell_volume                     718.7(5)
_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  0.007
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4426
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       'diamond plate'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.56
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     232
_refine_ls_number_reflns         1929
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+(0.02F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          1929
_reflns_number_total             4179
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            ha1087.cif
_cod_data_source_block           ha1087a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-29

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+(0.02F~o~^2^)^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)+(0.02F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        718.5(5)
_cod_database_code               2010283