<i>N</i>,<i>N</i>'-Dineopentylnaphthalene-1,8-diamine
Guzei, Ilia A.; Spencer, Lara C.; Hill, Nicholas J.; Acta Crystallographica Section E 66 (2010) o42–o43; doi:10.1107/S1600536809050867

data_2224830
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Dineopentylnaphthalene-1,8-diamine
;
_journal_coeditor_code           ZS2021
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o42
_journal_page_last               o43
_journal_paper_doi               10.1107/S1600536809050867
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H30 N2'
_chemical_formula_moiety         'C20 H30 N2'
_chemical_formula_sum            'C20 H30 N2'
_chemical_formula_weight         298.46
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Dineopentylnaphthalene-1,8-diamine
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0425(14)
_cell_length_b                   16.196(3)
_cell_length_c                   18.861(4)
_cell_measurement_reflns_used    1989
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      20.5465
_cell_measurement_theta_min      2.4992
_cell_volume                     1845.8(7)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2009)'
_computing_data_collection       '<i>GIS</i> (Bruker, 2009)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2009)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material
;
'<i>SHELXTL</i> (Sheldrick, 2008), <i>publCIF</i> (Westrip,
2009)
and <i>modiCIFer</i> (Guzei, 2007)
;
_computing_structure_refinement
;
<i>SHELXTL</i> (Sheldrick, 2008) and <i>OLEX2</i> (Dolomanov <i>et
al</i>.,
2009)
;
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12752
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.9876
_exptl_absorpt_correction_T_min  0.9576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.117
_refine_diff_density_min         -0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2042
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0790P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                1203
_reflns_number_total             2042
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2021.cif
_cod_data_source_block           I
_cod_database_code               2224830
_cod_database_fobs_code          2224830