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_7222447
_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'
_chemical_formula_weight         291.31
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 100.800(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.798(2)
_cell_length_b                   9.5020(5)
_cell_length_c                   14.4536(16)
_cell_measurement_temperature    293(2)
_cell_volume                     2805.8(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.974
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_laue_measured_fraction_full 0.972
_diffrn_reflns_laue_measured_fraction_max 0.974
_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            12331
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.300
_diffrn_reflns_theta_max         26.141
_diffrn_reflns_theta_min         2.364
_exptl_absorpt_coefficient_mu    0.092
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             1216
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.815
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.815
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.0663
_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^)+(0.1010P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1796
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2242
_reflns_number_total             5458
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01286d3.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
2017-03-01
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C32 H26 N10 O2'
_cod_original_formula_weight         582.63
_cod_original_formula_units_Z            4
_cod_original_cell_volume        2805.8(5)
_cod_database_code               7222447
_shelxl_version_number           2013-4
_shelx_res_checksum              93779
_shelx_hkl_checksum              33148