Dicarbonyl(η^5^-methylcyclopentadienyl){η^2^-[tricarbonyl(η^6^-styrene)chromium(0)]}manganese(I)
Crocock, Barry; Long, Conor; Lyons, Michael; Howie, R. Alan; Acta Crystallographica Section E 59 (2003) m931–m933; doi:10.1107/S1600536803020282

data_2202615
_publ_section_title
Dicarbonyl(\h^5^-methylcyclopentadienyl){\h^2^-[tricarbonyl(\h^6^-styrene)chromium(0)]}manganese(I)
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m931
_journal_page_last               m933
_journal_paper_doi               10.1107/S1600536803020282
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cr Mn (C6 H7) (C8 H8) (C O)5]'
_chemical_formula_moiety         'C19 H15 Cr Mn O5'
_chemical_formula_structural     'Cr, Mn, C6 H7, C8 H8, 5(C O)'
_chemical_formula_sum            'C19 H15 Cr Mn O5'
_chemical_formula_weight         430.25
_chemical_name_systematic
;
Dicarbonyl(eta5-methylcyclopentadienyl){eta2-
[tricarbonyl(eta6-styrene)chromium(0)]}manganese(I)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.19(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.281(4)
_cell_length_b                   23.637(14)
_cell_length_c                   10.502(5)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      10.5
_cell_measurement_theta_min      7.5
_cell_volume                     1784.2(17)
_computing_cell_refinement       'P3 Software'
_computing_data_collection       'P3 Software (Nicolet, 1980)'
_computing_data_reduction        'RDNIC (Howie, 1980)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-7 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nicolet P3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_sigmaI/netI    0.6962
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3422
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      1.60(10)
_exptl_crystal_density_method    'density gradient method'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0468P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                2247
_reflns_number_total             3167
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6091.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202615
_cod_database_fobs_code          2202615