Solid state structures of pentacoordinated λ3-iodanes with a trigonal bipyramidal geometry: synthesis of diphenyl- and alkynyl(phenyl)-λ3-iodane complexes with 1,10-phenanthroline
Ochiai, Masahito; Suefuji, Takashi; Miyamoto, Kazunori; Shiro, Motoo; Chemical Communications (Cambridge, United Kingdom)  (2003) 1438–1439; doi:10.1039/b302579a

data_7113739
_publ_section_title
;
 Solid state structures of pentacoordinated \l3-iodanes with a trigonal
 bipyramidal geometry: synthesis of diphenyl- and alkynyl(phenyl)-\l3-iodane
 complexes with 1,10-phenanthroline
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   12
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1438
_journal_page_last               1439
_journal_paper_doi               10.1039/b302579a
_journal_year                    2003
_chemical_formula_moiety         'C12 H14 I 1+, B F4 1-, C12 H8 N2'
_chemical_formula_sum            'C24 H22 B F4 I N2'
_chemical_formula_weight         552.16
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Tue Sep 17 16:28:59 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 102.80(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.183(2)
_cell_length_b                   17.257(5)
_cell_length_c                   18.711(5)
_cell_measurement_reflns_used    19352
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      3.1
_cell_volume                     2261.7(11)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'teXsan (MSC & Rigaku, 1999)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'teXsan (MSC & Rigaku, 1999)'
_computing_structure_refinement  'teXsan (MSC & Rigaku, 1999)'
_computing_structure_solution    'PATTY (Beurskens, 1994)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9747
_diffrn_measured_fraction_theta_max 0.9747
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ?w
_diffrn_radiation_type           'Mo K?a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25941
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_exptl_absorpt_coefficient_mu    1.463
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.95
_refine_diff_density_min         -1.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6445
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.0009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[?s^2^(Fo^2^) + (0.00200(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0489
_reflns_number_gt                4364
_reflns_number_total             6445
_reflns_threshold_expression     F^2^>2.0?s(F^2^)
_cod_duplicate_entry             7103707
_cod_data_source_file            b302579a.txt
_cod_data_source_block           General1
_cod_original_cell_volume        2261(1)
_cod_database_code               7113739