Semirigid Aromatic Sulfone-Carboxylate Molecule for Dynamic Coordination Networks: Multiple Substitutions of the Ancillary Ligands
Xiao-Ping Zhou; Zhengtao Xu; Matthias Zeller; Allen D. Hunter; Stephen Sin-Yin Chui; Chi-Ming Che; Inorganic Chemistry 50 (2011) 7142–7149; doi:10.1021/ic2007292

data_4325787
_publ_section_title
;
 Semirigid Aromatic Sulfone-Carboxylate Molecule for Dynamic Coordination
 Networks: Multiple Substitutions of the Ancillary Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7142
_journal_page_last               7149
_journal_paper_doi               10.1021/ic2007292
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C72 H58 Co3 N6 O28 S6'
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_chemical_name_systematic
; 
 ? 
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_cell_length_c                   17.8930(6)
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_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_structure_refinement  'SHELXTL 6.14'
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'SHELXTL 6.14 (Bruker, 2000-2003; Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_device_type  'CrysAlis CCD, Oxford Diffraction'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27598
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         3.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       plate
_exptl_crystal_F_000             933
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_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         8209
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0779P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                4507
_reflns_number_total             8209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2007292_si_002_3.cif
_cod_data_source_block           CoTCPSB-CH3CN1
_cod_original_cell_volume        2019.53(15)
_cod_database_code               4325787