N-Methylated Diphenylguanidines: Conformations, Propeller-Type Molecular Chirality, and Construction of Water-Soluble Oligomers with Multilayered Aromatic Structures
Aya Tanatani; Kentaro Yamaguchi; Isao Azumaya; Ryuuta Fukutomi; Koichi Shudo; Hiroyuki Kagechika; Journal of the American Chemical Society 120 (1998) 6433–6442; doi:10.1021/ja9806534

data_4116755
_publ_section_title
;
 N-Methylated Diphenylguanidines: Conformations, Propeller-Type Molecular
 Chirality, and Construction of Water-Soluble Oligomers with Multilayered
 Aromatic Structures
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6433
_journal_page_last               6442
_journal_paper_doi               10.1021/ja9806534
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C17 H24 I N3 O'
_chemical_formula_weight         413.30
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             'Wed Dec 24 16:18:25 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.044(2)
_cell_length_b                   14.786(4)
_cell_length_c                   10.444(1)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      26.9
_cell_volume                     1859.9(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.03748
_diffrn_orient_matrix_UB_12      0.00156
_diffrn_orient_matrix_UB_13      -0.08541
_diffrn_orient_matrix_UB_21      -0.07114
_diffrn_orient_matrix_UB_22      0.01810
_diffrn_orient_matrix_UB_23      0.04219
_diffrn_orient_matrix_UB_31      0.02069
_diffrn_orient_matrix_UB_32      0.06514
_diffrn_orient_matrix_UB_33      -0.00960
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_av_sigmaI/netI    0.062
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3867
_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0.07
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.560
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
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_refine_ls_extinction_method     'Zachariasen(1967) type 2 gaussian isotropic'
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_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_parameters     200
_refine_ls_number_reflns         3283
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0627
_refine_ls_shift/esd_max         0.1670
_refine_ls_shift/esd_mean        0.0330
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0749
_reflns_number_observed          3283
_reflns_number_total             1935
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ja9806534_09.cif
_cod_data_source_block           Compound_6_(-)-Crystal
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00010|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1860.0(5)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C17 H24 I N3 O '
_cod_database_code               4116755