Preparation and X-ray Structural Study of Dibenziodolium Derivatives.
Postnikov, Pavel S.; Guselnikova, Olga A.; Yusubov, Mekhman S.; Yoshimura, Akira; Nemykin, Victor N.; Zhdankin, Viktor V.; The Journal of organic chemistry 80 (2015) 5783–5788; doi:10.1021/acs.joc.5b00741

data_4030979
_publ_section_related_literature
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_publ_section_title
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 Preparation and X-ray Structural Study of Dibenziodolium Derivatives.
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_journal_issue                   11
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5783
_journal_page_last               5788
_journal_paper_doi               10.1021/acs.joc.5b00741
_journal_volume                  80
_journal_year                    2015
_chemical_formula_moiety         'C12 H8 I1 N3'
_chemical_formula_sum            'C12 H8 I N3'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             15-03-22
_audit_creation_method           CRYSTALS_ver_14.40
_cell_angle_alpha                113.251(8)
_cell_angle_beta                 92.400(7)
_cell_angle_gamma                111.062(8)
_cell_formula_units_Z            2
_cell_length_a                   7.4374(6)
_cell_length_b                   8.7655(8)
_cell_length_c                   9.8437(9)
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_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     537.44(10)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_theta_full        27.475
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_min         2.305
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  2
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_exptl_absorpt_coefficient_mu    2.952
_exptl_absorpt_correction_T_max  0.61
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_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
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_refine_ls_number_reflns         2449
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_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.0004859
_refine_ls_shift/su_mean         0.0000117
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 7.62P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1225
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1225
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              10
_reflns_limit_k_min              -11
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                2202
_reflns_number_total             2466
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0519
_oxford_refine_ls_scale          0.658(2)
_oxford_reflns_number_all        2449
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title '_10252014-1'
_cod_data_source_file            jo5b00741_si_001.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4030978--4030981.cif.'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C12 H8 I1 N3'
_cod_database_code               4030979
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (   5,X'S) H   (  41,X'S) 
RIDE C   (   4,X'S) H   (  51,X'S) 
RIDE C   (   3,X'S) H   (  61,X'S) 
RIDE C   (   2,X'S) H   (  71,X'S) 
RIDE C   (   9,X'S) H   ( 101,X'S) 
RIDE C   (  10,X'S) H   ( 111,X'S) 
RIDE C   (  11,X'S) H   ( 121,X'S) 
RIDE C   (  12,X'S) H   ( 131,X'S) 
END                                                                             
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_iucr_refine_instruction_details_restraints
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NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
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