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

data_7215866
_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            'C52 H52 Cd F12 N20 O4 P2'
_chemical_formula_weight         1423.48
_space_group_IT_number           1
_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                119.5380(10)
_cell_angle_beta                 118.7600(9)
_cell_angle_gamma                90.3130(10)
_cell_formula_units_Z            1
_cell_length_a                   12.4067(9)
_cell_length_b                   12.7587(10)
_cell_length_c                   12.7752(10)
_cell_measurement_reflns_used    7787
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.9
_cell_volume                     1462.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9384
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.9104
_exptl_absorpt_correction_T_min  0.8875
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.130
_refine_diff_density_min         -3.315
_refine_diff_density_rms         0.233
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         7787
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0604
_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^+14.8138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1893
_reflns_number_gt                7145
_reflns_number_total             7787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00611a2.cif
_cod_data_source_block           27mayam
_cod_depositor_comments
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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.
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_cod_original_cell_volume        1462.21(19)
_cod_database_code               7215866