Synthesis and third-order nonlinear optical properties of [Mo3(�3-S)(�2-S2)3]4+ clusters with maleonitriledithiolate, oxalate and thiocyanate ligands
Garriga, Juan Manuel; Llusar, Rosa; Uriel, Santiago; Vicent, Cristian; Usher, Alistair J.; Lucas, Nigel T.; Humphrey, Mark G.; Samoc, Marek; Dalton Transactions  (2003) 4546–; doi:10.1039/b307753e

data_7013427
_publ_section_title
;
 Synthesis and third-order nonlinear optical properties of
 [Mo3(&#xFFFD;3-S)(&#xFFFD;2-S2)3]4+ clusters with
 maleonitriledithiolate, oxalate and thiocyanate ligands
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              4546
_journal_paper_doi               10.1039/b307753e
_journal_year                    2003
_chemical_formula_moiety         (TBA)2[Mo3S7(oxalate)3]
_chemical_formula_sum            'C54 H108 Br Mo3 N3 O12 S7'
_chemical_formula_weight         1583.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   25.229(9)
_cell_length_b                   23.162(8)
_cell_length_c                   12.495(5)
_cell_measurement_temperature    173(2)
_cell_volume                     7302(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0989
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            48435
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  1.959358
_exptl_absorpt_correction_T_min  1.294179
_exptl_absorpt_correction_type   'Bruker SADABS'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3288
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.937
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0611P)^2^+67.2672P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1591
_reflns_number_gt                4218
_reflns_number_total             5394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307753e.txt
_cod_data_source_block           (TBA)2[Mo3S7(oxalate)3]
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_cell_volume        7301(5)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7013427