Experimental charge density in the transition metal complex Mn~2~(CO)~10~: a comparative study
Farrugia, Louis J.; Mallinson, Paul R.; Stewart, Brian; Acta Crystallographica Section B 59 (2003) 234–247; doi:10.1107/S0108768103000892

data_2103865
_publ_section_title
;
 Experimental charge density in the transition metal complex
 Mn~2~(CO)~10~: a comparative study
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              234
_journal_page_last               247
_journal_paper_doi               10.1107/S0108768103000892
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C10 Mn O10'
_chemical_formula_sum            'C10 Mn2 O10'
_chemical_formula_weight         389.98
_chemical_name_common            'manganese carbonyl'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.0780(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1257(2)
_cell_length_b                   6.87990(10)
_cell_length_c                   14.3121(3)
_cell_volume                     1343.01(4)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_radiation_type           MoK\a
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'approximately spherical'
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.812
_refine_ls_extinction_coef       0.0107(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         7052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+0.3769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0616
_reflns_number_gt                6664
_reflns_number_total             7052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bs0019.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               2103865