Multiple Molecular Recognition Host System using Charge-Transfer Complex of 3,3′-Disubstituted-1,1′-bi-2-naphthol and Methylviologen
Imai, Yoshitane; Kamon, Kensaku; Kinuta, Takafumi; Tajima, Nobuo; Sato, Tomohiro; Kuroda, Reiko; Matsubara, Yoshio; Crystal Growth & Design 9 (2009) 4096–; doi:10.1021/cg9003388

data_4511163
_publ_section_title
;
 Multiple Molecular Recognition Host System using Charge-Transfer Complex
 of 3,3&#x2032;-Disubstituted-1,1&#x2032;-bi-2-naphthol and Methylviologen
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4096
_journal_paper_doi               10.1021/cg9003388
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C31 H26.5 Br2 Cl N O4.5'
_chemical_formula_weight         680.30
_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                106.993(2)
_cell_angle_beta                 91.265(2)
_cell_angle_gamma                112.231(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2449(10)
_cell_length_b                   10.7942(10)
_cell_length_c                   14.1490(14)
_cell_measurement_reflns_used    4958
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      1.52
_cell_volume                     1369.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w scans'
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12154
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    3.099
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.5113
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             685
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.095
_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     376
_refine_ls_number_reflns         6134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+0.9354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                4958
_reflns_number_total             6134
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9003388_si_001.cif
_cod_data_source_block           imaiNN71_3_audit_creation_method_SHELXL-97
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C31 H26.50 Br2 Cl N O4.50'
_cod_database_code               4511163