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_7222446
_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_sum            'C16 H13 N5 O'
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_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.224(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.803(2)
_cell_length_b                   9.5030(5)
_cell_length_c                   14.7247(13)
_cell_measurement_temperature    393(2)
_cell_volume                     2864.7(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      393(2)
_diffrn_measured_fraction_theta_full 0.332
_diffrn_measured_fraction_theta_max 0.330
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2443
_diffrn_reflns_av_unetI/netI     0.3511
_diffrn_reflns_laue_measured_fraction_full 0.332
_diffrn_reflns_laue_measured_fraction_max 0.330
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2288
_diffrn_reflns_point_group_measured_fraction_full 0.332
_diffrn_reflns_point_group_measured_fraction_max 0.330
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.320
_diffrn_reflns_theta_min         1.990
_exptl_absorpt_coefficient_mu    0.090
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.735
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.735
_refine_ls_R_factor_all          0.3087
_refine_ls_R_factor_gt           0.1192
_refine_ls_shift/su_max          0.171
_refine_ls_shift/su_mean         0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1776P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2769
_refine_ls_wR_factor_ref         0.3640
_reflns_Friedel_coverage         0.000
_reflns_number_gt                369
_reflns_number_total             1724
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01286d4.cif
_cod_data_source_block           shelx
_cod_database_code               7222446
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              54251
_shelx_hkl_checksum              89944