Multidimensional Networks of π-Conjugated Oligomers: Crystal Structures of 4,4‘:2‘,2‘ ‘:4‘ ‘,4‘ ‘‘-Quaterimidazole in Hydrate, Protonated Salt, and Dinucleic Copper Complexes
Murata, Tsuyoshi; Morita, Yasushi; Fukui, Kozo; Yakiyama, Yumi; Sato, Kazunobu; Shiomi, Daisuke; Takui, Takeji; Nakasuji, Kazuhiro; Crystal Growth & Design 6 (2006) 1043–; doi:10.1021/cg0600602

data_4504822
_publ_section_title
;
 Multidimensional Networks of \p-Conjugated Oligomers:&#x2009; Crystal
 Structures of
 4,4&#x2018;:2&#x2018;,2&#x2018;&#x2009;&#x2018;:4&#x2018;&#x2009;&#x2018;,4&#x2018;&#x2009;&#x2018;&#x2018;-Quaterimidazole
 in Hydrate, Protonated Salt, and Dinucleic Copper Complexes
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1043
_journal_paper_doi               10.1021/cg0600602
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'C12 H12 N8 2+,  I 1-, C4 H8 O2'
_chemical_formula_sum            'C20 H28 I2 N8 O4'
_chemical_formula_weight         698.30
_chemical_name_common            (H~6~Qim)I~2~(dioxisan)~2~
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 93.5470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.31700(10)
_cell_length_b                   11.64170(10)
_cell_length_c                   25.1539(2)
_cell_measurement_reflns_used    12804
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2723.11(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1722
_diffrn_reflns_av_sigmaI/netI    0.1615
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            24755
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    2.349
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.494
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.811
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.811
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          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^)+(0.0710P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1697
_reflns_number_gt                2479
_reflns_number_total             6207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0600602si20060203_064055.cif
_cod_data_source_block           shelxl
_cod_database_code               4504822