8-(Noradamantan-3-yl)-1,3-dipropylxanthine
Nagahara, Y.; Hirayama, N.; Matsumiya, S.; Kono, M.; Shimada, J.; Suzuki, F.; Acta Crystallographica Section C 51 (1995) 1955–1957; doi:10.1107/S0108270195004021

data_2003860
_publ_section_title
;
 8-(Noradamantan-3-yl)-1,3-dipropylxanthine
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1955
_journal_page_last               1957
_journal_paper_doi               10.1107/S0108270195004021
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'recrystallized from ethanol solution'
_chemical_formula_sum            'C20 H28 N4 O2'
_chemical_formula_weight         356.47
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.819(7)
_cell_angle_beta                 112.97(1)
_cell_angle_gamma                97.737(7)
_cell_formula_units_Z            2
_cell_length_a                   9.557(1)
_cell_length_b                   13.580(1)
_cell_length_c                   8.290(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      55
_cell_measurement_theta_min      35
_cell_volume                     978.95(19)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4092
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        0.6
_diffrn_standards_interval_time  83.3
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_density_meas      1.20
_exptl_crystal_density_method    'flotation in aqueous NaNO~3~'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.28(6)
_refine_diff_density_min         -0.30(6)
_refine_ls_extinction_coef       7.83E-6
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   0.801
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3603
_refine_ls_R_factor_obs          0.0760
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0815
_reflns_number_observed          3603
_reflns_number_total             4060
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            as1162.cif
_cod_data_source_block           as1162a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19

The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value ' unit' changed to 'unit' 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:

'_refine_ls_weighting_scheme' value ' unit' changed to 'unit'
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 
;
_cod_original_cell_volume        978.9(4)
_cod_database_code               2003860