2-(4-Fluorophenyl)-1-phenyl-1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline monohydrate
Rosepriya, S.; Venkatesh Perumal, M.; Thiruvalluvar, A.; Jayabharathi, J.; Butcher, R. J.; Jasinski, J. P.; Golen, J. A.; Acta Crystallographica Section E 67 (2011) o1965–; doi:10.1107/S1600536811026328

data_2231144
_publ_section_title
;
 2-(4-Fluorophenyl)-1-phenyl-1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline
 monohydrate
;
_journal_coeditor_code           HG5061
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1965
_journal_paper_doi               10.1107/S1600536811026328
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C25 H15 F N4, H2 O'
_chemical_formula_moiety         'C25 H15 F N4, H2 O'
_chemical_formula_structural     'C25 H15 F N4, H2 O'
_chemical_formula_sum            'C25 H17 F N4 O'
_chemical_formula_weight         408.43
_chemical_melting_point          567
_chemical_name_common            1H-imidazole
_chemical_name_systematic
;
2-(4-Fluorophenyl)-1-phenyl-1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline
monohydrate
;
_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
_cell_angle_alpha                86.987(7)
_cell_angle_beta                 75.950(8)
_cell_angle_gamma                82.396(8)
_cell_formula_units_Z            2
_cell_length_a                   9.0103(10)
_cell_length_b                   10.0946(9)
_cell_length_c                   11.3994(9)
_cell_measurement_reflns_used    4456
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      71.58
_cell_measurement_theta_min      3.99
_cell_volume                     996.75(17)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2010)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0133
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6315
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         71.72
_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.8640
_exptl_absorpt_correction_T_min  0.7838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         3765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+0.1908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                3382
_reflns_number_total             3765
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5061.cif
_cod_data_source_block           I
_cod_database_code               2231144
_cod_database_fobs_code          2231144