Imidazo[4,5-f]-1,10-phenanthrolines: Versatile Ligands for the Design of Metallomesogens
Cardinaels, Thomas; Ramaekers, Jan; Nockemann, Peter; Driesen, Kris; Van Hecke, Kristof; Van Meervelt, Luc; Lei, Shengbin; De Feyter, Steven; Guillon, Daniel; Donnio, Bertrand; Binnemans, Koen; Chemistry of Materials 20 (2008) 1278–; doi:10.1021/cm070637i

data_4001082
_publ_section_title
;
 Imidazo[4,5-f]-1,10-phenanthrolines: Versatile Ligands for the Design of
 Metallomesogens
;
_journal_issue                   4
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1278
_journal_paper_doi               10.1021/cm070637i
_journal_volume                  20
_journal_year                    2008
_chemical_formula_moiety         'C22 H12 Br N4 O3 Re, C3 H7 N O'
_chemical_formula_sum            'C25 H19 Br N5 O4 Re'
_chemical_formula_weight         719.56
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.23(4)
_cell_angle_beta                 71.34(4)
_cell_angle_gamma                80.52(4)
_cell_formula_units_Z            2
_cell_length_a                   8.890(6)
_cell_length_b                   10.729(7)
_cell_length_c                   13.263(8)
_cell_measurement_temperature    100(2)
_cell_volume                     1175.4(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'SMART 6000'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'crossed Goebel mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3796
_diffrn_reflns_theta_full        65.08
_diffrn_reflns_theta_max         65.08
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    12.479
_exptl_absorpt_correction_T_max  0.0825
_exptl_absorpt_correction_T_min  0.0642
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'WinGX-Version 1.70.01'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.744
_refine_diff_density_min         -2.863
_refine_diff_density_rms         0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         3796
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0556
_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^)+(0.1448P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1803
_reflns_number_gt                3236
_reflns_number_total             3796
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm070637i-file005.cif
_cod_data_source_block           wg88
_cod_database_code               4001082