[MnBrL(CO)4] (L = Amidinatogermylene): Reductive Dimerization, Carbonyl Substitution, and Hydrolysis Reactions
Cabeza, Javier A.; García-Álvarez, Pablo; Gobetto, Roberto; González-Álvarez, Laura; Nervi, Carlo; Pérez-Carreño, Enrique; Polo, Diego; Organometallics 35 (2016) 1761–; doi:10.1021/acs.organomet.6b00168

data_4088543
_publ_section_title
;
 [MnBrL(CO)4] (L = Amidinatogermylene): Reductive Dimerization, Carbonyl
 Substitution, and Hydrolysis Reactions
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              1761
_journal_paper_doi               10.1021/acs.organomet.6b00168
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         '0.5(C37 H56 Br Ge2 Mn N4 O3)'
_chemical_formula_sum            'C18.5 H28 Br0.5 Ge Mn0.5 N2 O1.5'
_chemical_formula_weight         442.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 111.440(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4964(2)
_cell_length_b                   17.1705(3)
_cell_length_c                   12.3471(2)
_cell_measurement_reflns_used    4847
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      69.1990
_cell_measurement_theta_min      4.5140
_cell_volume                     2071.31(7)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'X-SEED (Barbour, 1999)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-97 (Giacovazzo, 1999)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8074
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         69.326
_diffrn_reflns_theta_min         4.526
_diffrn_source                   'Nova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.576
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       fragment
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.1012
_exptl_crystal_size_mid          0.0932
_exptl_crystal_size_min          0.0287
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0241
_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^)+(0.0235P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0565
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3405
_reflns_number_total             3792
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00168_si_003.cif
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18.50 H28 Br0.50 Ge Mn0.50 N2 O1.50'
_cod_database_code               4088543
_shelxl_version_number           2014-3
_shelx_res_checksum              14006
_shelx_hkl_checksum              57529