Superlattices, polymorphs and solid-state NMR spin–lattice relaxation (T1) measurements of 2,6-di-tert-butylnaphthalene
Rheingold, Arnold L.; Figueroa, Joshua S.; Dybowski, Cecil; Beckmann, Peter A.; Chemical Communications  (2000) 651–; doi:10.1039/a909449k

data_7110806
_publ_section_title
;
 Superlattices, polymorphs and solid-state NMR spin--lattice relaxation
 (T1) measurements of 2,6-di-tert-butylnaphthalene
;
_journal_issue                   8
_journal_name_full               'Chemical Communications'
_journal_page_first              651
_journal_paper_doi               10.1039/a909449k
_journal_year                    2000
_chemical_formula_sum            'C18 H24'
_chemical_formula_weight         240.37
_space_group_IT_number           14
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.943(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.3649(4)
_cell_length_b                   9.9406(3)
_cell_length_c                   6.6728(2)
_cell_measurement_temperature    223(2)
_cell_volume                     752.07(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0892
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2565
_diffrn_reflns_theta_max         28.52
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.059
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0000(73)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.970
_refine_ls_goodness_of_fit_obs   1.162
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.220
_refine_ls_restrained_S_obs      1.162
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_obs          0.0746
_refine_ls_shift/esd_max         -0.019
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2427
_refine_ls_wR_factor_obs         0.1724
_reflns_number_observed          861
_reflns_number_total             1470
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a909449ksup1.cif
_cod_data_source_block           polymorph(A)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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^)+(0.1000P)^2^+0.0000P] 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               7110806