Co-crystallisation of cytosine with 1,10-phenanthroline: computational screening and experimental realisation
Hoxha, Kreshnik; Case, David H.; Day, Graeme M.; Prior, Timothy J.; CrystEngComm 17 (2015) 7130–; doi:10.1039/C5CE01286D

data_7221827
_publ_section_title
;
 Co-crystallisation of cytosine with 1,10-phenanthroline: computational
 screening and experimental realisation
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7130
_journal_paper_doi               10.1039/C5CE01286D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C12 H8 N2, C4 H5 N3 O'
_chemical_formula_sum            'C16 H13 N5 O'
_chemical_formula_weight         291.31
_chemical_name_common            Cyt:phen
_chemical_name_systematic        Cytosine:1,-10-phenanthroline
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-07-01 deposited with the CCDC.
2015-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.612(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.765(2)
_cell_length_b                   9.4741(5)
_cell_length_c                   14.1307(13)
_cell_measurement_reflns_used    10509
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.35
_cell_measurement_theta_min      2.0
_cell_volume                     2723.0(4)
_computing_cell_refinement       'Stoe X-Area'
_computing_data_collection       'Stoe X-Area'
_computing_data_reduction        'Stoe X-Area'
_computing_molecular_graphics    'Mercury (CCDC)'
_computing_publication_material  'ORTEP-3 (Farrugia)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14509
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_min         2.371
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9856
_exptl_absorpt_correction_T_min  0.9720
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
a face indexed abosorption correction was applied.
this utilised the Tompa method implmented within Stoe X-Area.  
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needles
_exptl_crystal_F_000             1216
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Water'
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1059P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1684
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2895
_reflns_number_total             5269
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01286d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7221827.cif.
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_cod_database_code               7221827
_shelxl_version_number           2013-4
_shelx_res_checksum              74531