5-Amino-8-methyl-2-quinolone Monohydrate
Sudha, L.; Subramanian, K.; Sivaraman, J.; Sriraghavan, K.; Steiner, Th.; Acta Crystallographica Section C 51 (1995) 1689–1691; doi:10.1107/S0108270195001867

data_2003794
_publ_section_title
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 5-Amino-8-methyl-2-quinolone Monohydrate
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1689
_journal_page_last               1691
_journal_paper_doi               10.1107/S0108270195001867
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C10 H10 N2 O , H2 O'
_chemical_formula_sum            'C10 H12 N2 O2'
_chemical_formula_weight         192
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.320(3)
_cell_length_b                   18.618(4)
_cell_length_c                   5.095(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    294
_cell_measurement_theta_max      54
_cell_measurement_theta_min      26
_cell_volume                     1927.5(9)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1725
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        '11% loss'
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.73
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_density_meas      1.32
_exptl_crystal_density_method    'flotation in water + KI'
_exptl_crystal_description       needle
_exptl_crystal_size_max          1.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.3075
_refine_diff_density_min         -0.2175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.22
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_number_parameters     175
_refine_ls_number_reflns         1308
_refine_ls_R_factor_obs          0.0540
_refine_ls_shift/esd_max         0.007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.017460F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0620
_reflns_number_observed          1308
_reflns_number_total             1323
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            jz1016.cif
_cod_data_source_block           jz1016a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.017460F^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)+0.017460F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1927.65
_cod_database_code               2003794