Pentacarbonyl(triphenylsilyl)manganese(I)
Anne-Marie Lebuis; Dharamdat Christendat; Denis F. R. Gilson; Ian S. Butler; Acta Crystallographica Section C 53 (1997) 1206–1208; doi:10.1107/S0108270197005192

data_2006471
_publ_section_title
;
 Pentacarbonyl(triphenylsilyl)manganese(I)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1206
_journal_page_last               1208
_journal_paper_doi               10.1107/S0108270197005192
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Mn (C18 H15 Si)(C O)5]'
_chemical_formula_moiety         'C23 H15 Mn O5 Si'
_chemical_formula_structural     'C23 H15 Mn O5 Si'
_chemical_formula_sum            'C23 H15 Mn O5 Si'
_chemical_formula_weight         454.36
_chemical_name_common            Triphenylsilyl(pentacarbonyl)manganese(I)
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                104.95(2)
_cell_angle_beta                 98.20(2)
_cell_angle_gamma                91.10(2)
_cell_formula_units_Z            4
_cell_length_a                   11.380(2)
_cell_length_b                   11.541(2)
_cell_length_c                   17.111(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      14
_cell_volume                     2145.3(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1985)
;
_computing_data_reduction
;
modified versions of NRC-2 AND NRC-2A (Ahmed, Hall, Pippy & Huber, 1966)
;
_computing_molecular_graphics
'ORTEPII in NRCVAX94 (Johnson, 1976) and PLATON96 (Spek, 1990)'
_computing_publication_material  'SHELXL93 and NRCVAX94'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_sigmaI/netI    0.1420
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15186
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  .932
_exptl_absorpt_correction_T_min  .804
_exptl_absorpt_correction_type
'\y scan (NRCVAX; Gabe, LePage, Charland, Lee & White, 1989)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.30
_refine_ls_extinction_coef       0.0009(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.918
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_hydrogen_treatment    'H atoms riding, C-H = 0.93 \%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.918
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.1542
_refine_ls_R_factor_obs          .0690
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1078
_refine_ls_wR_factor_obs         .0863
_reflns_number_observed          3921
_reflns_number_total             7558
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1256.cif
_cod_data_source_block           butl29
_cod_original_cell_volume        2145.4(6)
_cod_database_code               2006471