A long-chain alkyl-tethered Mo~2~S~2~ core, [Bu~4~N]~2~[Mo~2~(CO)~8~(<i>n</i>-C~6~H~13~ S)~2~]
Wei, Qiang; Zhuang, Botao; Chen, Jiutong; Acta Crystallographica Section C 55 (1999) 2047–2049; doi:10.1107/S0108270199011191

data_2009284
_publ_section_title
;
 A long-chain alkyl-tethered Mo~2~S~2~ core,
 [Bu~4~N]~2~[Mo~2~(CO)~8~(<i>n</i>-C~6~H~13~ S)~2~]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2047
_journal_page_last               2049
_journal_paper_doi               10.1107/S0108270199011191
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '(C16 H36 N)2 [Mo2 (C6 H13 S)2 (CO)8 ]'
_chemical_formula_moiety         '2C16 H36 N + , C20 H26 Mo2 O8 S2 2-'
_chemical_formula_sum            'C52 H98 Mo2 N2 O8 S2'
_chemical_formula_weight         1135.32
_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                 109.0330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.4702(2)
_cell_length_b                   15.8641(3)
_cell_length_c                   16.9102(3)
_cell_measurement_reflns_used    7613
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.73
_cell_volume                     3162.43(10)
_computing_cell_refinement       'SMART and  SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'XPREP in SHELXTL'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11821
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       needle
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.092
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5415
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.105
_refine_ls_restrained_S_obs      1.159
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.7794P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1144
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                4240
_reflns_number_total             5415
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ja1002.cif
_cod_data_source_block           I
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3162.43(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009284