A triazine derivative
Nigam, G. D.; Karak, S.; Saha, C.R.; Srinivasan, S.; Acta Crystallographica Section C 50 (1994) 613–614; doi:10.1107/S0108270193009461

data_2009629
_publ_section_title
;
 A triazine derivative
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              613
_journal_page_last               614
_journal_paper_doi               10.1107/S0108270193009461
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C11 H19 N5 O6 S'
_chemical_formula_weight         349.4
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_type_scat_source           'IntTabIV Table 2.2B'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            16
_cell_length_a                   31.3460(10)
_cell_length_b                   26.838(6)
_cell_length_c                   7.293(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      28
_cell_measurement_theta_min      16
_cell_volume                     6135(4)
_computing_data_reduction        'local programs'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1675
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.2
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_number_parameters     266
_refine_ls_number_reflns         1191
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.296
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[[\s^2^(F) + 0.005533F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          1191
_reflns_number_total             1675
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            li1054.cif
_cod_data_source_block           li1054_structure_1_of_1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24

 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-09

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[[\s^2^(F) + 0.005533F^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) +
0.005533F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6135.3(3)
_cod_original_formula_sum        'C11 H19 N5 O6 S1'
_cod_database_code               2009629