Neutral Macrocycles via Halide-Induced Ring Opening of Binuclear Condensed Intermediates
Felicia M. Dixon; Adam H. Eisenberg; Joshua R. Farrell; Chad A. Mirkin; Louise M. Liable-Sands; Arnold L. Rheingold; Inorganic Chemistry 39 (2000) 3432–3433; doi:10.1021/ic000062q

data_4321197
_publ_contact_author
; 
     Dr. C.A. Mirkin 
     Department of Chemistry 
     Northwestern University 
     2145 Sheridan Road 
     Evanston, Il  60208-3113 (USA) 
;
_publ_contact_author_email       camirkin@chem.nwu.edu
_publ_contact_author_fax         '+(847) 467-5123'
_publ_contact_author_phone       '+847 491 2907'
_publ_section_title
;
 Neutral Macrocycles via Halide-Induced Ring Opening of Binuclear
 Condensed Intermediates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3432
_journal_page_last               3433
_journal_paper_doi               10.1021/ic000062q
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'C72 H64 I2 O4 P4 S4 Rh2 '
_chemical_formula_sum            'C72 H64 I2 O4 P4 Rh2 S4'
_chemical_formula_weight         1705.05
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 94.6132(13)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   11.3890(8)
_cell_length_b                   15.1604(11)
_cell_length_c                   20.340(2)
_cell_measurement_temperature    153.2
_cell_volume                     3500.6(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution
; 
SIR92 (Altomare, et. al. 1993) 

;
_diffrn_ambient_temperature      153.2
_diffrn_measurement_device       'Rigaku CCD'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.07465
_diffrn_reflns_av_sigmaI/netI    0.185
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32464
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.611
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1696.00
_exptl_crystal_size_max          0.38
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_refine_diff_density_max         1.14
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.749
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     397
_refine_ls_number_reflns         2576
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0895
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)] '
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0740
_reflns_number_gt                2576
_reflns_number_total             8697
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic000062q_3.cif
_cod_data_source_block           '_s54h'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3500.5(4)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C72 H64 I2 O4 P4 S4 Rh2 '
_cod_database_code               4321197