[Ni(dap)3]4[As10Cu2S18]: a new thioarsenate containing the rare [As3CuS6] cluster with mixed-valence As(2+)/As(3+) ions.
Liu, Xing; Zhou, Jian; An, Litao; Bian, Guo-Qing; Zhao, Rongqing; Mo, Zongwen; Dalton transactions (Cambridge, England : 2003) 43 (2014) 3055–3058; doi:10.1039/c3dt53103a

data_7029034
_publ_section_title
;
 [Ni(dap)3]4[As10Cu2S18]: a new thioarsenate containing the rare [As3CuS6]
 cluster with mixed-valence As(2+)/As(3+) ions.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3055
_journal_page_last               3058
_journal_paper_doi               10.1039/c3dt53103a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'As10 Cu2 S18, 4(C9 H30 N6 Ni)'
_chemical_formula_sum            'C36 H120 As10 Cu2 N24 Ni4 S18'
_chemical_formula_weight         2577.88
_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                 94.843(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.03(2)
_cell_length_b                   11.901(8)
_cell_length_c                   23.495(16)
_cell_measurement_temperature    296(2)
_cell_volume                     9481(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29665
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    5.121
_exptl_absorpt_correction_T_max  0.3490
_exptl_absorpt_correction_T_min  0.1851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5168
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         9799
_refine_ls_number_restraints     528
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0396P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                6687
_reflns_number_total             9799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53103a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/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_cell_volume        9480(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C36 H120 As10 Cu2 N24 Ni4 S18 '
_cod_database_code               7029034