Bis(glycinato-κ^2^<i>N</i>,<i>O</i>)dinitrosylmolybdenum(0) and bis(2-aminoethanethiolato-κ^2^<i>N</i>,<i>S</i>)dinitrosylmolybdenum(0) acetonitrile monosolvate
Bucher, Jolanta; Blacque, Olivier; Schmalle, Helmut W.; Berke, Heinz; Acta Crystallographica Section C 64 (2008) m87–m90; doi:10.1107/S0108270107065584

data_2016464
_publ_section_title
;
 Bis(glycinato-\k^2^<i>N</i>,<i>O</i>)dinitrosylmolybdenum(0) and
 bis(2-aminoethanethiolato-\k^2^<i>N</i>,<i>S</i>)dinitrosylmolybdenum(0)
 acetonitrile monosolvate
;
_journal_coeditor_code           SQ3117
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m87
_journal_page_last               m90
_journal_paper_doi               10.1107/S0108270107065584
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mo (C2 H6 N S)2 (N O)2], C2 H3 N'
_chemical_formula_moiety         'C4 H12 Mo N4 O2 S2, C2 H3 N'
_chemical_formula_sum            'C6 H15 Mo N5 O2 S2'
_chemical_formula_weight         349.29
_chemical_name_systematic
;
bis(2-aminoethanethiolato-\k^2^<i>N</i>,<i>S</i>)dinitrosylmolybdenum(IV)
acetonitrile monosolvate
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.487(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8660(7)
_cell_length_b                   8.5980(7)
_cell_length_c                   18.0218(16)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      2.85
_cell_volume                     1341.3(2)
_computing_cell_refinement       'IPDS Software (Stoe & Cie, 1999)'
_computing_data_collection       'IPDS Software (Stoe & Cie, 1999)'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and SHELXL97 (Sheldrick, 1997)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Stoe IPDS diffractometer'
_diffrn_measurement_method       '\f rotation scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17511
_diffrn_reflns_theta_full        30.31
_diffrn_reflns_theta_max         30.31
_diffrn_reflns_theta_min         3.36
_diffrn_standards_decay_%        0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  0.7925
_exptl_absorpt_correction_T_min  0.6211
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Coppens <i>et al.</i>,  1965)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.73
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.445
_refine_diff_density_min         -1.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s\^2\^(Fo\^2\^)+(0.1076P)\^2\^] where P=(Fo\^2\^+2Fc\^2\^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1449
_reflns_number_gt                3459
_reflns_number_total             3976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sq3117.cif
_cod_data_source_block           II
_cod_original_cell_volume        1341.30(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016464
_cod_database_fobs_code          2016464