Alkali-Metal-Templated Assembly of Two High-Nuclearity Cobalt Clusters Based on Thiacalix[4]arene
Su, Kongzhao; Jiang, Feilong; Qian, Jinjie; Pang, Jiandong; AL-Thabaiti, Shaeel A.; Bawaked, Salem M.; Mokhtar, Mohamed; Chen, Qihui; Hong, Maochun; Crystal Growth & Design 14 (2014) 5865–; doi:10.1021/cg5010903

data_4511999
_publ_section_title
;
 Alkali-Metal-Templated Assembly of Two High-Nuclearity Cobalt Clusters
 Based on Thiacalix[4]arene
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5865
_journal_paper_doi               10.1021/cg5010903
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C292 H346 Co24 N16 Na2 O76 P6 S24'
_chemical_formula_weight         7711.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.718(2)
_cell_angle_beta                 103.2130(10)
_cell_angle_gamma                115.237(2)
_cell_formula_units_Z            1
_cell_length_a                   21.6989(3)
_cell_length_b                   22.0322(5)
_cell_length_c                   23.5087(4)
_cell_measurement_temperature    100(2)
_cell_volume                     8989.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            99627
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         70.00
_diffrn_reflns_theta_min         3.17
_diffrn_standards_number         102952
_exptl_absorpt_coefficient_mu    10.577
_exptl_absorpt_correction_T_max  0.1435
_exptl_absorpt_correction_T_min  0.1192
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3962
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
SQUEEZE removed seven disordered CH3OH and one disordered DMF
molecules per formula unit. This valueis calculated based upon
volume/count_electrons analysis and elemental analyses.
See ref: a) Y. F. Bi, X. T. Wang, W. P. Liao, X. F. Wang, X. W. Wang,
H. J. Zhang and S. Gao, J. Am. Chem. Soc. 2009, 131, 11650;
b)Y. F. Bi, S. C. Du and W. P. Liao, Chem. Commun., 2011, 47, 4724.
;
_refine_diff_density_max         1.397
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1656
_refine_ls_number_reflns         33982
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0743P)^2^+2.5547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                26353
_reflns_number_total             33982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5010903_si_002.cif
_cod_data_source_block           c:compound1
_cod_depositor_comments
'Adding full bibliography for 4511999--4512000.cif.'
_cod_original_cell_volume        8989.6(3)
_cod_database_code               4511999