Multi-step and multi-component organometallic synthesis in one pot using orthogonal mechanochemical reactions
Hernández, José G.; Butler, Ian S.; Friščić, Tomislav; Chemical Science 5 (2014) 3576–; doi:10.1039/C4SC01252F

data_1517330
_publ_section_title
;
 Multi-step and multi-component organometallic synthesis in one pot using
 orthogonal mechanochemical reactions
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              3576
_journal_paper_doi               10.1039/C4SC01252F
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C5 Br1 Mn1 O5'
_chemical_formula_sum            'C5 Br Mn O5'
_chemical_formula_weight         274.89
_chemical_name_common            4b
_chemical_name_systematic
;
bromo(pentacarbonyl)manganese(I)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7723(15)
_cell_length_b                   11.5071(15)
_cell_length_c                   6.1089(8)
_cell_measurement_temperature    293(2)
_cell_volume                     827.54(19)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8552
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.682
_diffrn_reflns_theta_min         3.461
_exptl_absorpt_coefficient_mu    6.400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_F_000             520
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.4520
_refine_diff_density_max         1.118
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.3796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0776
_reflns_Friedel_coverage         0.000
_reflns_number_gt                860
_reflns_number_total             1001
_reflns_threshold_expression     'I > 2\s(I)'
_cod_duplicate_entry             1516667
_cod_data_source_file            c4sc01252f3.cif
_cod_data_source_block           4b
_cod_database_code               1517330
_shelxl_version_number           2014-3
_shelx_res_checksum              28687
_shelx_hkl_checksum              59939