Electrocatalytic dimerisation of non-heteroatom-substituted manganese alkynylcarbene complexes.
Ortin, Yannick; Sournia-Saquet, Alix; Lugan, Noël; Mathieu, René; Chemical communications (Cambridge, England)  (2003) 1060–1061; doi:10.1039/b300623a

data_7104093
_publ_section_title
;
 Electrocatalytic dimerisation of non-heteroatom-substituted manganese
 alkynylcarbene complexes.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1060
_journal_page_last               1061
_journal_paper_doi               10.1039/b300623a
_journal_year                    2003
_chemical_formula_sum            'C69 H51 Mn3 O6'
_chemical_formula_weight         1140.92
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2003-02-10T15:35:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.244(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8160(13)
_cell_length_b                   18.3310(18)
_cell_length_c                   28.208(4)
_cell_measurement_temperature    160(2)
_cell_volume                     5503.6(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32196
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.733
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.62
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.92
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         7903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.92
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0426P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                6056
_reflns_number_total             7903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300623a.txt
_cod_data_source_block           nl220101
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        '1.5(C46 H34 Mn2 O4)'
_cod_database_code               7104093
_cod_duplicate_entry             7113886