3,3-Dimethylglutaronitrile
Héroux, A.; Brisse, F.; Acta Crystallographica Section C 52 (1996) 224–226; doi:10.1107/S0108270195011814

data_2004353
_publ_section_title
;
 3,3-Dimethylglutaronitrile
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              224
_journal_page_last               226
_journal_paper_doi               10.1107/S0108270195011814
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C7 H10 N2'
_chemical_formula_sum            'C7 H10 N2'
_chemical_formula_weight         122.17
_chemical_melting_point          302.85
_chemical_name_common            3,3-dimethylglutaronitrile
_chemical_name_systematic
;
1,5-dicyano-3,3-dimethylpentane
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 90.15(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            12
_cell_length_a                   18.148(2)
_cell_length_b                   10.424(2)
_cell_length_c                   12.115(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(5)
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      20
_cell_volume                     2291.8(6)
_computing_cell_refinement       'CAD-4 software'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'locally modified NRC-2 (Ahmed, 1968)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8077
_diffrn_reflns_theta_max         69.81
_diffrn_reflns_theta_min         4.87
_diffrn_standards_decay_%        5.88
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  60
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       'Transparent plate'
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.139
_refine_diff_density_min         -0.134
_refine_ls_extinction_coef       0.0033(4)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.065
_refine_ls_goodness_of_fit_obs   1.136
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_restrained_S_obs      1.136
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_obs          0.0430
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0698P)^2^ + 0.4242P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1215
_refine_ls_wR_factor_obs         0.1168
_reflns_number_observed          1804
_reflns_number_total             2183
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1139.cif
_cod_data_source_block           bk1139
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '29.7\%C' was changed to '302.85' -
it was converted from degrees Celsius(C) to
Kelvins(K).

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 
;
_cod_original_cell_volume        2292.0(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2004353