1-Acetyl-2-(3,3-dimethyl-2-butylidene)hydrazine: a monoclinic crystal structure with local orthorhombic pseudosymmetry
Bats, Jan W.; Grundl, Marc A.; Hashmi, A. Stephen K.; Acta Crystallographica Section C 55 (1999) 689–691; doi:10.1107/S0108270198015157

data_2008377
_publ_section_title
;
 1-Acetyl-2-(3,3-dimethyl-2-butylidene)hydrazine: a monoclinic crystal
 structure with local orthorhombic pseudosymmetry
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              689
_journal_page_last               691
_journal_paper_doi               10.1107/S0108270198015157
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C8 H16 N2 O'
_chemical_formula_weight         156.23
_chemical_name_systematic
;
1-Acetyl-2-(3,3-dimethyl-2-butylidene)hydrazine.
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
International_Tables_for_Xray_Crystallography_(Vol.IV)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.049(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.5516(15)
_cell_length_b                   7.6362(7)
_cell_length_c                   19.828(2)
_cell_measurement_reflns_used    261
_cell_measurement_temperature    134
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     1895.7(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  'CIF in MolEN'
_computing_structure_refinement  'LSFM in MolEN (Fair, 1990)'
_computing_structure_solution    'SHELXS in SHELXTL (Sheldrick, 1996a)'
_diffrn_measurement_device       SIEMENS_SMART
_diffrn_measurement_method       \w
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31151
_diffrn_reflns_theta_max         30.13
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  540
_diffrn_standards_number         365
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   'empirical (SADABS; Sheldrick,1996b)'
_exptl_absorpt_process_details   '(see experimental section)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_meas      ?
_exptl_crystal_description       thick_plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.3552
_refine_diff_density_min         -0.192
_refine_ls_extinction_coef       '2.5(4) \\times 10^-6^'
_refine_ls_extinction_method     'isotropic (MolEN; Fair, 1990)'
_refine_ls_goodness_of_fit_obs   1.283
_refine_ls_hydrogen_treatment    H_atoms_refined_isotropically
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4935
_refine_ls_R_factor_obs          0.063
_refine_ls_shift/su_max          0.010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/ (\s^2^(Fo^2^) + 0.0009 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          4935
_reflns_number_total             5043
_reflns_observed_criterion       I>0
_cod_data_source_file            ka1301.cif
_cod_data_source_block           MAG6
_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 '4Fo^2^/ (\s^2^(Fo^2^) + 0.0009
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 4Fo^2^/
(\s^2^(Fo^2^) + 0.0009 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1895.7(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008377