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_7011204
_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         'C76 H73 Cu2 Fe2 Mo N3 O2 P4 S4'
_chemical_formula_sum            'C76 H73 Cu2 Fe2 Mo N3 O2 P4 S4'
_chemical_formula_weight         1647.21
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.6030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1267(8)
_cell_length_b                   38.040(2)
_cell_length_c                   15.2661(9)
_cell_measurement_temperature    173(2)
_cell_volume                     7556.0(8)
_computing_cell_refinement       'Saintpl V6.02a'
_computing_data_collection       'SMART V5.054'
_computing_data_reduction        'Saintpl V6.02a'
_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      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker Axs Smart CCD-1000 diffractometer
;
_diffrn_measurement_method       'w/ and f/ 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  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            67436
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  0.7860
_exptl_absorpt_correction_T_min  0.6753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.03'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3368
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         13300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          4.415
_refine_ls_shift/su_mean         0.101
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1220P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.1922
_reflns_number_gt                9154
_reflns_number_total             13300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109103d.txt
_cod_data_source_block           '[MoS4(Cudppf)2]_DMF&#x00B7;CH3CN'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 2.4.1 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      P2(1)/c
_cod_database_code               7011204