Reactivity of the [MoS4Cu6Br8]4– anion toward polyarylphosphorus ligands: synthesis, characterization and nonlinear optical properties of [MoS4(Cudppf)2]·2DMF·CH3CN and [MoS4Cu2(Ph2PPy)4]
Niu, Yun-Yin; Chen, Tian-Niu; Liu, Shi-Xiong; Song, Ying-Lin; Wang, Yu-Xiao; Xue, Zi-Ling; Xin, Xin-Quan; Journal of the Chemical Society, Dalton Transactions  (2002) 1980–; doi:10.1039/b109103d

data_7011205
_publ_section_title
;
 Reactivity of the [MoS4Cu6Br8]4-- anion toward polyarylphosphorus
 ligands: synthesis, characterization and nonlinear optical properties
 of [MoS4(Cudppf)2]&#x00B7;2DMF&#x00B7;CH3CN and [MoS4Cu2(Ph2PPy)4]
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1980
_journal_paper_doi               10.1039/b109103d
_journal_year                    2002
_chemical_formula_moiety         'C68 H56 Cu2 Mo N4 P4 S4'
_chemical_formula_sum            'C68 H56 Cu2 Mo N4 P4 S4'
_chemical_formula_weight         1404.31
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4276(15)
_cell_length_b                   17.4276(15)
_cell_length_c                   21.3445(19)
_cell_measurement_temperature    293(2)
_cell_volume                     6482.8(10)
_computing_cell_refinement       'Texsan V1.10'
_computing_data_reduction        'Texsan V1.10'
_computing_molecular_graphics    'SHELXL V5.01'
_computing_publication_material  'SHELXL V5.01'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Rigaku R-AXIS RAPID Weissenberg IP diffractometer
;
_diffrn_measurement_method       'w/ scan'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1002
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3726
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.112
_exptl_absorpt_correction_type   'f/ scan'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.482
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.482
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where 
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                1926
_reflns_number_total             3726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109103d.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_sg_symbol_H-M      I4(1)/a
_cod_database_code               7011205