Crystal engineering with a purine rare tautomer: structures and luminescence properties
Khanna, Shruti; Verma, Sandeep; CrystEngComm 16 (2014) 6680–; doi:10.1039/c4ce00611a

data_7215867
_publ_section_title
;
 Crystal engineering with a purine rare tautomer: structures and
 luminescence properties
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              6680
_journal_paper_doi               10.1039/c4ce00611a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C13.5 H16 Cd0.25 N5.5 O3.5'
_chemical_formula_weight         339.42
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.286(2)
_cell_angle_beta                 90.548(2)
_cell_angle_gamma                109.725(3)
_cell_formula_units_Z            4
_cell_length_a                   10.1946(14)
_cell_length_b                   11.9620(17)
_cell_length_c                   12.8764(18)
_cell_measurement_reflns_used    6968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      2.1
_cell_volume                     1477.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9773
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_T_max  0.9225
_exptl_absorpt_correction_T_min  0.9025
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.902
_refine_diff_density_min         -3.108
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6968
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0000P)^2^+12.8548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                6225
_reflns_number_total             6968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00611a2.cif
_cod_data_source_block           5febdm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7215866--7215869.cif.
;
_cod_original_formula_sum        'C13.50 H16 Cd0.25 N5.50 O3.50'
_cod_database_code               7215867