Tristhiolatomolybdenum Nitrides, (RS)3Mo\τbN Where R =iPr and tBu, Preparation, Characterization and Comparisons with Related Trialkoxymolybdenumnitrides
Malcolm H. Chisholm; Ernest R. Davidson; Maren Pink; Kristine B. Quinlan; Inorganic Chemistry 41 (2002) 3437–3443; doi:10.1021/ic020106q

data_5000303
_publ_section_title
;
Tristhiolatomolybdenum Nitrides, (RS)3Mo\\tbN Where R =iPr and tBu,
Preparation, Characterization and Comparisons with Related
Trialkoxymolybdenumnitrides
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3437
_journal_page_last               3443
_journal_paper_doi               10.1021/ic020106q
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C12 H27 Mo N S3'
_chemical_formula_sum            'C12 H27 Mo N S3'
_chemical_formula_weight         377.47
_chemical_melting_point          ?
_chemical_name_common            ?
_chemical_name_systematic
;
 ?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.9290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   20.9412(7)
_cell_length_b                   20.7953(7)
_cell_length_c                   17.6252(6)
_cell_measurement_reflns_used    9626
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.21
_cell_volume                     7302.7(4)
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
'0.30 degree frames measured for 60 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_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  0.1160
_diffrn_reflns_av_sigmaI/netI    0.1398
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55279
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  1623
_diffrn_standards_number         9086
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_T_max  0.9118
_exptl_absorpt_correction_T_min  0.8182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing (1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         12900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
 [0.00000+1.00000exp(2.00(sin\q/\l)^2^)]/
   [\s^2^(Fo^2^)+0.0000+0.0500*P+(0.0166P)^2^+0.0000sin\q/\l]
 where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                6978
_reflns_number_total             12900
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               5000303