2-(2,5-Dichlorophenylhydrazono)glutaric Acid and 2-(3,5-Dichlorophenylhydrazono)glutaric Acid
Antolić, S.; Kojic-Prodic, B.; Cohen, J. D.; Acta Crystallographica Section C 52 (1996) 2832–2835; doi:10.1107/S0108270196008013

data_2005665
_publ_section_title
;
 2-(2,5-Dichlorophenylhydrazono)glutaric Acid and
 2-(3,5-Dichlorophenylhydrazono)glutaric Acid
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2832
_journal_page_last               2835
_journal_paper_doi               10.1107/S0108270196008013
_journal_volume                  52
_journal_year                    1996
_chemical_formula_structural     'C11 H10 Cl2 N2 O4'
_chemical_formula_sum            'C11 H10 Cl2 N2 O4'
_chemical_formula_weight         305.12
_chemical_name_systematic
;
2-(3,5-dichlorophenylhydrazono)-glutaric acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.15(1)
_cell_angle_beta                 71.27(1)
_cell_angle_gamma                71.09(1)
_cell_formula_units_Z            2
_cell_length_a                   7.279(1)
_cell_length_b                   8.805(2)
_cell_length_c                   11.753(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295(3)
_cell_measurement_theta_max      23.43
_cell_measurement_theta_min      19.87
_cell_volume                     660.2(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1992)'
_computing_data_reduction        'HELENA (Spek, 1990b)'
_computing_molecular_graphics
'PLATON93 (Spek, 1990a) & ORTEPII (Johnson, 1976), PLUTON93 (Spek 1991)'
_computing_publication_material  PLATON93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(3)
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2908
_diffrn_reflns_theta_max         74.14
_diffrn_reflns_theta_min         4.06
_diffrn_standards_decay_%        7.8
_diffrn_standards_interval_count 80
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.63
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.987
_refine_ls_goodness_of_fit_obs   1.114
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_restrained_S_obs      1.114
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_obs          0.0617
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1313P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1772
_refine_ls_wR_factor_obs         0.1647
_reflns_number_observed          2687
_reflns_number_total             2687
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            na1241.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1313P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1313P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005665