Salicylaldehyde Semicarbazone‒Acetic Acid Hydrogen-Bonded Complex
Abboud, K. A.; Summers, S. P.; Palenik, G. J.; Acta Crystallographica Section C 51 (1995) 1707–1709; doi:10.1107/S0108270195002113

data_2003770
_publ_section_title
;
 Salicylaldehyde Semicarbazone--Acetic Acid Hydrogen-Bonded Complex
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1707
_journal_page_last               1709
_journal_paper_doi               10.1107/S0108270195002113
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C8 H9 N3 O2 , C2 H4 O2'
_chemical_formula_sum            'C10 H13 N3 O4'
_chemical_formula_weight         239.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 91.89(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.182(1)
_cell_length_b                   8.947(1)
_cell_length_c                   18.277(2)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1173.8(2)
_diffrn_measurement_device       'Seimens P3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3115
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.11
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       plates
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.19
_refine_ls_goodness_of_fit_obs   1.19
_refine_ls_hydrogen_treatment    'refall except methyl H atom'
_refine_ls_number_parameters     198
_refine_ls_number_reflns         1309
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          1309
_reflns_number_total             2711
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            cr1161.cif
_cod_data_source_block           cr1161a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0004F^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)+0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003770