6-Chloro-1-ethyl-1,4-dihydro-4-oxo-7-(4-methyl-1-piperazinyl)-1,8-naphthyridine-3-carboxylic Acid, C16H19ClN4O3
Datta, M.; Hannan, S. S.; Talukdar, A. N.; Acta Crystallographica Section C Crystal Structure Communications 51 (1995) 978–; doi:10.1107/S0108270194004920

data_2019365
_publ_section_title
;
 6-Chloro-1-ethyl-1,4-dihydro-4-oxo-7-(4-methyl-1-piperazinyl)-1,8-naphthyridine-3-carboxylic
 Acid, C16H19ClN4O3
;
_journal_issue                   5
_journal_name_full
'Acta Crystallographica Section C Crystal Structure Communications'
_journal_page_first              978
_journal_paper_doi               10.1107/S0108270194004920
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C16 H19 Cl1 N4 O3'
_chemical_formula_sum            'C16 H19 Cl N4 O3'
_chemical_formula_weight         350.8
_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                97.25(2)
_cell_angle_beta                 107.37(3)
_cell_angle_gamma                100.24(2)
_cell_formula_units_Z            2
_cell_length_a                   8.876(3)
_cell_length_b                   9.5500(10)
_cell_length_c                   10.465(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      46
_cell_measurement_theta_min      14
_cell_volume                     817.8(4)
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'MULTAN78 (Main et al., 1978)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2036
_diffrn_reflns_theta_max         55
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.28
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.437
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.293
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1405
_refine_ls_R_factor_obs          0.083
_refine_ls_shift/esd_max         0.013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^F + 0.192046F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.089
_reflns_number_observed          1405
_reflns_number_total             2036
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            vj1004sup1.cif
_cod_data_source_block           vj1004a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^F + 0.192046F^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 +
0.192046F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C16 H19 Cl1 N4 O3'
_cod_database_code               2019365