From trans-[(η5-C5Me5)2Mo2S2(μ-S)2] to [(η5-C5Me5)2Mo2(μ3-S)4(CuMeCN)2]2+ to [(η5-C5Me5)2Mo2(μ3-S)4Cu2]-based polymeric and dimeric clusters: syntheses, structures and enhanced third-order non-linear optical performances
Ren, Zhi-Gang; Yang, Jun-Yi; Song, Ying-Lin; Li, Ni-Ya; Li, Hong-Xi; Chen, Yang; Zhang, Yong; Lang, Jian-Ping; Dalton Transactions  (2009) 2578–2587; doi:10.1039/b819240e

data_7000936
_publ_section_title
;
 From trans-[(\h5-C5Me5)2Mo2S2(\m-S)2] to
 [(\h5-C5Me5)2Mo2(\m3-S)4(CuMeCN)2]2+ to
 [(\h5-C5Me5)2Mo2(\m3-S)4Cu2]-based polymeric and dimeric clusters:
 syntheses, structures and enhanced third-order non-linear optical
 performances
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2578
_journal_page_last               2587
_journal_paper_doi               10.1039/b819240e
_journal_year                    2009
_chemical_formula_moiety         'C92 H108 Cu4 Mo4 P4 S8, 4(Cl O4)'
_chemical_formula_sum            'C92 H108 Cl4 Cu4 Mo4 O16 P4 S8'
_chemical_formula_weight         2629.86
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 100.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.234(4)
_cell_length_b                   17.989(4)
_cell_length_c                   30.820(6)
_cell_measurement_reflns_used    16895
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.0357
_cell_volume                     10498(4)
_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      193(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0869
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            49808
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.637
_exptl_absorpt_correction_T_max  0.8404
_exptl_absorpt_correction_T_min  0.4554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5312
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.807
_refine_diff_density_min         -2.880
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         9570
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0960
_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^)+(0.2000P)^2^+9.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2952
_refine_ls_wR_factor_ref         0.3116
_reflns_number_gt                7933
_reflns_number_total             9570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b819240e.txt
_cod_data_source_block           7
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7000936