Self-Assembly of [M13Ni8S8(edt)14]2‒(M = Cd, Zn): A New Type of Henicosnuclear Heterometallic Clusters Based on Two Primary Building Units
Jiang, Hao; Sheng, Tianlu; Wang, Xin; Hu, Shengmin; Zhu, Qilong; Fu, Ruibiao; Yu, Peng; Wu, Xintao; Crystal Growth & Design 12 (2012) 4295–; doi:10.1021/cg300596d

data_4506665
_publ_section_title
;
 Self-Assembly of [M13Ni8S8(edt)14]2--(M = Cd, Zn): A New Type of
 Henicosnuclear Heterometallic Clusters Based on Two Primary Building
 Units
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_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4295
_journal_paper_doi               10.1021/cg300596d
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C41 H72 N2 Ni8 S36 Zn13'
_chemical_formula_weight         3066.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.885(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.324(15)
_cell_length_b                   17.862(13)
_cell_length_c                   26.416(19)
_cell_measurement_reflns_used    14043
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.0147
_cell_volume                     9539(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            27013
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    5.554
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7267
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             6088
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.0900
_exptl_crystal_size_min          0.0600
_refine_diff_density_max         2.714
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8228
_refine_ls_number_restraints     793
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0985
_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^)+(0.1324P)^2^+280.3276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2500
_refine_ls_wR_factor_ref         0.2661
_reflns_number_gt                6806
_reflns_number_total             8228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300596d_si_003.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4506665