(2,4-Dichlorophenoxy)acetohydrazide
Lokanath, N.K.; Sridhar, M.A.; Shashidhara Prasad, J.; Nagaraja, H.S.; Mohan Rao, P.; Acta Crystallographica Section C 54 (1998) 669–670; doi:10.1107/S0108270197018416

data_2007239
_publ_section_title
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 (2,4-Dichlorophenoxy)acetohydrazide
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              669
_journal_page_last               670
_journal_paper_doi               10.1107/S0108270197018416
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C8 H8 Cl2 N2 O2'
_chemical_formula_sum            'C8 H8 Cl2 N2 O2'
_chemical_formula_weight         235.06
_chemical_melting_point          155
_chemical_name_systematic
;
  Crystal structure of 2,4 dichlorophenyloxy acetyl hydrazine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.11(3)
_cell_angle_beta                 98.44(3)
_cell_angle_gamma                94.859(3)
_cell_formula_units_Z            2
_cell_length_a                   8.107(3)
_cell_length_b                   8.530(3)
_cell_length_c                   7.339(3)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.2
_cell_measurement_theta_min      6.8
_cell_volume                     500.2(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection
;MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1995)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1997)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC-7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1436
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         15.00
_diffrn_standards_decay_%        -1.2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.198
_refine_ls_extinction_coef       0.10(13)
_refine_ls_extinction_method     SHELXL93_(Sheldrick,_1993)
_refine_ls_goodness_of_fit_all   1.166
_refine_ls_goodness_of_fit_obs   1.220
_refine_ls_hydrogen_treatment    H_atoms:_constrained
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.228
_refine_ls_restrained_S_obs      1.220
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_obs          .0439
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1539
_refine_ls_wR_factor_obs         .1326
_reflns_number_observed          1046
_reflns_number_total             1351
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1248.cif
_cod_data_source_block           pmr1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1P)^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^)+(0.1P)^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               2007239