Oxo-1κ<i>O</i>-μ~3~-(pyridine-2-thiolato-2κ<i>N</i>,3:4κ^2^<i>S</i>)-tri-μ~3~-sulfido-1:2:3κ^3^<i>S</i>;1:2:4κ^3^<i>S</i>;2:3:4κ^3^<i>S</i>-tris(triphenylphosphine)-2κ<i>P</i>;3κ<i>P</i>;4κ<i>P</i>-tricoppermolybdenum
Wang, Quanming; Wu, Xintao; Huang, Qun; Sheng, Tianlu; Lin, Ping; Acta Crystallographica Section C 53 (1997) 1542–1543; doi:10.1107/S010827019700382X

data_2006703
_publ_section_title
Oxo-1\k<i>O</i>-\m~3~-(pyridine-2-thiolato-2\k<i>N</i>,3:4\k^2^<i>S</i>)-tri-\m~3~-sulfido-1:2:3\k^3^<i>S</i>;1:2:4\k^3^<i>S</i>;2:3:4\k^3^<i>S</i>-tris(triphenylphosphine)-2\k<i>P</i>;3\k<i>P</i>;4\k<i>P</i>-tricoppermolybdenum
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1542
_journal_page_last               1543
_journal_paper_doi               10.1107/S010827019700382X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Cu3 Mo (O) S3 (C5 H4 N1 S1)(C18 H15 P)3]'
_chemical_formula_moiety         'Mo O S3 Cu3 (C5 H4 N S) (C18 H15 P)3'
_chemical_formula_sum            'C59 H49 Cu3 Mo N O P3 S4'
_chemical_formula_weight         1295.79
_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_type_scat_source           IntTabIV
_cell_angle_alpha                87.27(3)
_cell_angle_beta                 101.59(3)
_cell_angle_gamma                109.05(3)
_cell_formula_units_Z            2
_cell_length_a                   10.131(3)
_cell_length_b                   12.711(5)
_cell_length_c                   23.594(7)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    293
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     2812.8(17)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            9841
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.60
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   'empirical via \y scans (Fair, 1990)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.53
_exptl_crystal_density_method    none
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.16
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         4834
_refine_ls_R_factor_obs          .054
_refine_ls_shift/esd_max         0.020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .060
_reflns_number_observed          4834
_reflns_number_total             9841
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1304.cif
_cod_data_source_block           wqm542
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2813(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2006703