A dimolybdenum(I) carbonyl compound with thiolate and carboxylate bridges: tetrabutylammonium bis(μ-benzenethiolato-<i>S</i>:<i>S</i>)hexacarbonyl-μ-pivalate-<i>O</i>:<i>O</i>'-dimolybdenum(<i>Mo</i>—<i>Mo</i>)
Pan, Guohua; Zhuang, Botao; Chen, Jiutong; Acta Crystallographica Section C 55 (1999) 298–300; doi:10.1107/S0108270198012037

data_2008307
_publ_section_title
;A dimolybdenum(I) carbonyl compound with thiolate and carboxylate bridges:
 tetrabutylammonium
 bis(\m-benzenethiolato-<i>S</i>:<i>S</i>)hexacarbonyl-\m-pivalate-<i>O</i>:<i>O</i>'-dimolybdenum(<i>Mo</i>---<i>Mo</i>)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              298
_journal_page_last               300
_journal_paper_doi               10.1107/S0108270198012037
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '(C16 H36 N)[Mo2 (C5 H9 O2)(C6 H5 S)2 (CO)6]'
_chemical_formula_moiety         'C39 H55 Mo2 N O8 S2'
_chemical_formula_sum            'C39 H55 Mo2 N O8 S2'
_chemical_formula_weight         921.84
_chemical_name_systematic
;tetrabutylammonium
bis(\m-benzenethiolato-S:S)hexacarbonyl-\m-pivalate-O:O'-dimolybdenum(Mo---Mo)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.7900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4791(2)
_cell_length_b                   12.9825(2)
_cell_length_c                   24.4658(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      1.45
_cell_volume                     4446.58(11)
_computing_cell_refinement       'SMART and SAINT (Siemens, 1994a)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'XPREP in SHELXTL (Siemens, 1994b)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w 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  0.038
_diffrn_reflns_av_sigmaI/netI    0.051
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16882
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.622
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.011
_refine_ls_goodness_of_fit_obs   1.044
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_restrained_S_obs      1.044
_refine_ls_R_factor_all          0.082
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0512P)^2^+11.5194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.135
_refine_ls_wR_factor_obs         0.117
_reflns_number_observed          4577
_reflns_number_total             6373
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ta1216.cif
_cod_data_source_block           gp849
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0512P)^2^+11.5194P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0512P)^2^+11.5194P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008307
_cod_database_fobs_code          2008307