Assembly of new Mo/Cu/S clusters from [Et4N][Tp*MoS(S4)] and Cu(i) salts: syntheses, structures and third-order nonlinear optical properties.
Zhang, Zhi-Yuan; Gong, Wei-Jie; Wang, Fan; Chen, Min-Min; Zhou, Li-Kuan; Ren, Zhi-Gang; Sun, Zhen-Rong; Lang, Jian-Ping; Dalton transactions (Cambridge, England : 2003) 42 (2013) 9495–9504; doi:10.1039/c3dt50759a

data_7021483
_publ_section_title
;
 Assembly of new Mo/Cu/S clusters from [Et4N][Tp*MoS(S4)] and Cu(i) salts:
 syntheses, structures and third-order nonlinear optical properties.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9495
_journal_page_last               9504
_journal_paper_doi               10.1039/c3dt50759a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'C15 H22 B Cu3 I3 Mo N6 S3, C8 H20 N, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C23.5 H43 B Cl Cu3 I3 Mo N7 S3'
_chemical_formula_weight         1233.35
_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
_cell_angle_alpha                77.98(3)
_cell_angle_beta                 85.53(3)
_cell_angle_gamma                80.75(3)
_cell_formula_units_Z            2
_cell_length_a                   10.485(2)
_cell_length_b                   10.901(2)
_cell_length_c                   18.762(4)
_cell_measurement_reflns_used    9436
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5982
_cell_measurement_theta_min      3.0374
_cell_volume                     2068.0(8)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalStructure, Ver. 3.60 (Rigaku/MSC,2004)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       /w
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16356
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.298
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            Dark-green
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1182
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.931
_refine_diff_density_min         -1.567
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         7222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0774
_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^)+(0.1391P)^2^+3.5052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2168
_refine_ls_wR_factor_ref         0.2376
_reflns_number_gt                5061
_reflns_number_total             7222
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50759a.txt
_cod_data_source_block           4^.^0.5CH~2~Cl~2~
_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_cell_volume        2068.0(7)
_cod_original_formula_sum        'C23.50 H43 B Cl Cu3 I3 Mo N7 S3'
_cod_database_code               7021483