2-(2-Furyl)-1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline-3,7-diium dichloride monohydrate
Chen, Ming-Hua; Zhang, Yun-Qian; Zhu, Qian-Jiang; Xue, Sai-Feng; Tao, Zhu; Acta Crystallographica Section E 65 (2009) o341–; doi:10.1107/S1600536809001160

data_2220687
_publ_section_title
;
 2-(2-Furyl)-1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline-3,7-diium
 dichloride monohydrate
;
_journal_coeditor_code           AT2707
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o341
_journal_paper_doi               10.1107/S1600536809001160
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C17 H12 N4 O 2+, 2Cl -, H2 O'
_chemical_formula_moiety         'C17 H12 N4 O 2+, 2(Cl -), H2 O'
_chemical_formula_sum            'C17 H14 Cl2 N4 O2'
_chemical_formula_weight         377.22
_chemical_name_systematic
;
2-(2-Furyl)-1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline-
3,7-diium dichloride monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.060(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.768(3)
_cell_length_b                   17.897(10)
_cell_length_c                   19.241(11)
_cell_measurement_reflns_used    2859
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.55
_cell_volume                     1640.8(17)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10782
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.9403
_exptl_absorpt_correction_T_min  0.9105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0514P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                1886
_reflns_number_total             2859
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2707.cif
_cod_data_source_block           I
_cod_original_cell_volume        1641.0(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220687
_cod_database_fobs_code          2220687