Adiponitrile at 100K
Seidel, Rüdiger W.; Goddard, Richard; Nöthling, Nils; Lehmann, Christian W.; Acta Crystallographica Section C 73 (2017) 937–940; doi:10.1107/S2053229617014620

data_2020899
_publ_section_title
;
 Adiponitrile at 100K
;
_journal_coeditor_code           SK3672
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              937
_journal_page_last               940
_journal_paper_doi               10.1107/S2053229617014620
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C6 H8 N2'
_chemical_formula_moiety         'C6 H8 N2'
_chemical_formula_sum            'C6 H8 N2'
_chemical_formula_weight         108.14
_chemical_melting_point          275
_chemical_name_common            Adiponitrile
_chemical_name_systematic
;
Hexane-1,6-dinitrile
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 96.540(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.5031(11)
_cell_length_b                   6.5860(16)
_cell_length_c                   10.572(3)
_cell_measurement_reflns_used    2360
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.6011
_cell_measurement_theta_min      4.2090
_cell_volume                     311.50(14)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2014)
;
_computing_publication_material
;
enCIFer (Allen <i>et al.</i>,  2004)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker X8 Proteum'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Montel graded multilayer optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4525
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.011
_diffrn_reflns_theta_min         7.941
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.78312
_exptl_absorpt_correction_T_min  0.59722
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             116
_exptl_crystal_size_max          1.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.500
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.178
_refine_ls_extinction_coef       0.20(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2017 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+0.0851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                593
_reflns_number_total             604
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3672sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        311.51(13)
_cod_database_code               2020899
_cod_database_fobs_code          2020899
_shelx_estimated_absorpt_t_min   0.461
_shelx_estimated_absorpt_t_max   0.763
_shelx_hkl_checksum              71841
_shelx_res_checksum              92233