Structures and Chromogenic Properties of Bisimidazole Derivatives
Fridman, N.; Speiser, S.; Kaftory, M.; Crystal Growth & Design 6 (2006) 1653–; doi:10.1021/cg060107j

data_4508699
_publ_section_title
;
 Structures and Chromogenic Properties of Bisimidazole Derivatives
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1653
_journal_paper_doi               10.1021/cg060107j
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'C34 H25 N4 S, C2 H4 O2 ,C2 H3 O2, C O'
_chemical_formula_sum            'C39 H32 N4 O5 S'
_chemical_formula_weight         668.75
_chemical_name_systematic
;
 Imidazole, 2,2'-(2,5-thiophenediyl)bis[4,5-diphenyl] with acetic acid
;
_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                74.34(2)
_cell_angle_beta                 83.28(2)
_cell_angle_gamma                84.33(2)
_cell_formula_units_Z            2
_cell_length_a                   11.057(2)
_cell_length_b                   12.024(2)
_cell_length_c                   13.433(3)
_cell_measurement_reflns_used    5703
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      26.733
_cell_measurement_theta_min      1.018
_cell_volume                     1703.6(6)
_computing_cell_refinement       'Denzo SMN (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 2000)'
_computing_data_reduction        'Denzo SMN (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      240(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi scan & omega scan'
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.1219
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9937
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0954P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1745
_reflns_number_gt                2888
_reflns_number_total             6003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060107jsup3.cif
_cod_data_source_block           natalia76
_cod_database_code               4508699