Di-μ-methoxy-bis[(η^5^-cyclopentadienyl)(nitrosyl-κ<i>N</i>)(trimethylsilylmethyl)molybdenum(II)]
Trevor W. Hayton; Peter Legzdins; Steven J. Rettig; Acta Crystallographica Section C 58 (2002) m377–m378; doi:10.1107/S010827010200865X

data_2012805
_publ_section_title
Di-\m-methoxy-bis[(\h^5^-cyclopentadienyl)(nitrosyl-\k<i>N</i>)(trimethylsilylmethyl)molybdenum(II)]
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m377
_journal_page_last               m378
_journal_paper_doi               10.1107/S010827010200865X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Mo2 (C5 H5)2 (C H3 O)2 (C4 H11 Si)2 (N O)2]'
_chemical_formula_moiety         'C20 H38 Mo2 N2 O4 Si2'
_chemical_formula_sum            'C20 H38 Mo2 N2 O4 Si2'
_chemical_formula_weight         618.58
_chemical_name_systematic
;
Di-\m-methoxy-bis[(\h^5^-cyclopentadienyl)(nitrosyl-
\kN)(trimethylsilylmethyl)molybdenum(III)]
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.375(2)
_cell_length_b                   15.248(2)
_cell_length_c                   14.119(2)
_cell_measurement_reflns_used    16401
_cell_measurement_temperature    180.2
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.0
_cell_volume                     2664.2(7)
_computing_cell_refinement       d*TREK
_computing_data_collection
'd*TREK (Molecular Structure Corporation, 1997)'
_computing_data_reduction        d*TREK
_computing_publication_material  TEXSAN
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1997) and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      180.2
_diffrn_detector_area_resol_mean 11.76
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Rigaku ADSC CCD area-detector'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_av_sigmaI/netI    0.100
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24272
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'd*TREK (Molecular Structure Corporation, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.72
_refine_diff_density_min         -2.64
_refine_ls_abs_structure_details 'Flack (1983), 2844 Friedel pairs'
_refine_ls_abs_structure_Flack   0.032(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.215
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     270
_refine_ls_number_reflns         7078
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.073
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.063
_refine_ls_wR_factor_ref         0.063
_reflns_number_gt                4260
_reflns_number_total             7079
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fr1372.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2664.1(6)
_cod_database_code               2012805
_cod_database_fobs_code          2012805