(η^5^-Cyclopentadienyl)(<i>p</i>-fluorophenoxo)(nitrosyl)(trimethylsilylmethyl)molybdenum(II)
Hayton, Trevor W.; Legzdins, Peter; Rettig, Steven J.; Acta Crystallographica Section C 58 (2002) m68–m69; doi:10.1107/S0108270101019382

data_2012490
_publ_section_title
(\h^5^-Cyclopentadienyl)(<i>p</i>-fluorophenoxo)(nitrosyl)(trimethylsilylmethyl)molybdenum(II)
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m68
_journal_page_last               m69
_journal_paper_doi               10.1107/S0108270101019382
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Mo (C5 H5) (C6 H4 F O) (C4 H11 Si) (N O)]'
_chemical_formula_moiety         'C15 H20 F Mo N O2 Si'
_chemical_formula_sum            'C15 H20 F Mo N O2 Si'
_chemical_formula_weight         389.35
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.510(5)
_cell_angle_beta                 98.776(5)
_cell_angle_gamma                91.830(4)
_cell_formula_units_Z            2
_cell_length_a                   7.0052(7)
_cell_length_b                   9.0510(9)
_cell_length_c                   14.021(2)
_cell_measurement_reflns_used    4985
_cell_measurement_temperature    180.2
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      3.06
_cell_volume                     852.15(17)
_computing_cell_refinement       d*TREK
_computing_data_collection
'd*TREK (Molecular Structure Corporation, 1996-1998)'
_computing_data_reduction        d*TREK
_computing_publication_material  TEXSAN
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1992-1997)'
_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 25.68
_diffrn_measured_fraction_theta_max 27.87
_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .0433
_diffrn_reflns_av_sigmaI/netI    .090
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7376
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        4053
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        .00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .851
_exptl_absorpt_correction_T_max  .95
_exptl_absorpt_correction_T_min  .73
_exptl_absorpt_correction_type
;
multi-scan (d*TREK MSC, 1996-1998)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             396.00
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .06
_refine_diff_density_max         .60
_refine_diff_density_min         -.92
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .861
_refine_ls_goodness_of_fit_ref   .861
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .0546
_refine_ls_R_factor_gt           .029
_refine_ls_shift/su_max          .0005
_refine_ls_shift/su_mean         .0001
_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         .0718
_refine_ls_wR_factor_ref         .0718
_reflns_number_gt                2674
_reflns_number_total             3422
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            da1210.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        852.20(10)
_cod_database_code               2012490