Nitrosyltris(pyridine-2-thiolato-κ^2^<i>N</i>,<i>S</i>)molybdenum(II) dihydrate
Yonemura, Toshiaki; Acta Crystallographica Section E 65 (2009) m1463–m1464; doi:10.1107/S1600536809043712

data_2224024
_publ_section_title
;
 Nitrosyltris(pyridine-2-thiolato-\k^2^<i>N</i>,<i>S</i>)molybdenum(II)
 dihydrate
;
_journal_coeditor_code           SU2152
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1463
_journal_page_last               m1464
_journal_paper_doi               10.1107/S1600536809043712
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mo (C5 H4 N S)3 (N O)], 2H2 O'
_chemical_formula_moiety         'C15 H12 Mo N4 O S3, 2(H2 O)'
_chemical_formula_sum            'C15 H16 Mo N4 O3 S3'
_chemical_formula_weight         492.44
_chemical_name_systematic
;
Nitrosyltris(pyridine-2-thiolato-\k^2^<i>N</i>,<i>S</i>)molybdenum(II)
dihydrate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.7519(16)
_cell_length_b                   14.8889(14)
_cell_length_c                   9.0535(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      17.4
_cell_measurement_theta_min      15.4
_cell_volume                     2123.3(4)
_computing_cell_refinement       'WinAFC (Rigaku/MSC, 2000)'
_computing_data_collection       'WinAFC (Rigaku/MSC, 2000)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.1
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3681
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        -1.34
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             992.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.64
_refine_ls_extinction_coef       0.0029(5)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2540
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0621P)^2^+2.5132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                2088
_reflns_number_total             2540
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            su2152.cif
_cod_data_source_block           I
_cod_database_code               2224024
_cod_database_fobs_code          2224024