Synthesis, photophysical, and anion-sensing properties of quinoxalinebis(sulfonamide) functionalized receptors and their metal complexes.
Lin, Tzu-Pin; Chen, Chan-Yu; Wen, Yuh-Sheng; Sun, Shih-Sheng; Inorganic chemistry 46 (2007) 9201–9212; doi:10.1021/ic701300a

data_4339007
_publ_section_title
;
 Synthesis, photophysical, and anion-sensing properties of
 quinoxalinebis(sulfonamide) functionalized receptors and their metal
 complexes.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9201
_journal_page_last               9212
_journal_paper_doi               10.1021/ic701300a
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C38 H26 Br2 N6 O10 Re2 S2 2(C4 H8 O)'
_chemical_formula_sum            'C46 H42 Br2 N6 O12 Re2 S2'
_chemical_formula_weight         1461.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                79.0800(10)
_cell_angle_beta                 89.9460(10)
_cell_angle_gamma                75.0180(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6292(4)
_cell_length_b                   12.7526(5)
_cell_length_c                   21.3799(8)
_cell_measurement_reflns_used    6389
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      29.01
_cell_measurement_theta_min      2.35
_cell_volume                     2487.03(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0423
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_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35332
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         0.97
_exptl_absorpt_coefficient_mu    6.620
_exptl_absorpt_correction_T_max  0.9914
_exptl_absorpt_correction_T_min  0.5358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.829
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                6565
_reflns_number_total             8784
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701300a-file005.cif
_cod_data_source_block           i7693
_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_database_code               4339007