Pentanuclear and Heptanuclear Helicates By Self-Assembly of d10 Metal Ions and a Rigid Aromatic Bis-Bidentate Chelator
Ai-Xin Zhu; Jie-Peng Zhang; Yan-Yong Lin; Xiao-Ming Chen; Inorganic Chemistry 47 (2008) 7389–7395; doi:10.1021/ic8007969

data_4305870
_publ_section_title
;
Pentanuclear and Heptanuclear Helicates By Self-Assembly of d10 Metal Ions
and a Rigid Aromatic Bis-Bidentate Chelator
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7389
_journal_page_last               7395
_journal_paper_doi               10.1021/ic8007969
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         Cd5O(C102H65N36)
_chemical_formula_sum            'C116.75 H100.75 Cd5 Cl N40.75 O21.5'
_chemical_formula_weight         3016.08
_chemical_name_common            'heptanuclear cluster'
_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                100.886(13)
_cell_angle_beta                 102.474(13)
_cell_angle_gamma                106.373(12)
_cell_formula_units_Z            4
_cell_length_a                   21.521(3)
_cell_length_b                   22.793(3)
_cell_length_c                   33.219(5)
_cell_measurement_temperature    150(2)
_cell_volume                     14713(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Gemini S Ultra'
_diffrn_measurement_method       '\w and \p scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            103613
_diffrn_reflns_theta_full        61.87
_diffrn_reflns_theta_max         61.87
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.468
_exptl_absorpt_correction_T_max  0.2980
_exptl_absorpt_correction_T_min  0.2398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
_exptl_special_details 
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             6062
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.432
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       0.000055(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3157
_refine_ls_number_reflns         43865
_refine_ls_number_restraints     422
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0679
_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^)+(0.1410P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1960
_refine_ls_wR_factor_ref         0.2218
_reflns_number_gt                26232
_reflns_number_total             43865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8007969-file001_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C116.75 H100.75 Cd5 Cl N40.75 O21.50'
_cod_database_code               4305870