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_7110805
_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
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.4322(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   19.6636(1)
_cell_length_b                   12.6712(2)
_cell_length_c                   19.7853(3)
_cell_measurement_temperature    173(2)
_cell_volume                     4774.17(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13786
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_T_max  0.9835
_exptl_absorpt_correction_T_min  0.9780
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.003
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         9887
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      2.061
_refine_ls_R_factor_all          0.1935
_refine_ls_R_factor_gt           0.1368
_refine_ls_shift/su_max          0.993
_refine_ls_shift/su_mean         0.220
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3685
_refine_ls_wR_factor_ref         0.4491
_reflns_number_gt                5820
_reflns_number_total             9887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a909449ksup1.cif
_cod_data_source_block           isomorph(E)
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7110805