Conversion of a Monodentate Amidinate-Germylene Ligand into Chelating Imine-Germanate Ligands (on Mononuclear Manganese Complexes).
Cabeza, Javier A.; García-Álvarez, Pablo; Pérez-Carreño, Enrique; Polo, Diego; Inorganic chemistry 53 (2014) 8735–8741; doi:10.1021/ic501418p

data_4340791
_publ_section_title
;
 Conversion of a Monodentate Amidinate-Germylene Ligand into Chelating
 Imine-Germanate Ligands (on Mononuclear Manganese Complexes).
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8735
_journal_page_last               8741
_journal_paper_doi               10.1021/ic501418p
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C21 H28 Br Ge Mn N2 O4'
_chemical_formula_sum            'C21 H28 Br Ge Mn N2 O4'
_chemical_formula_weight         579.89
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
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_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.0160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   18.8862(2)
_cell_length_b                   18.9089(2)
_cell_length_c                   27.9588(3)
_cell_measurement_reflns_used    14193
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      69.1590
_cell_measurement_theta_min      3.2850
_cell_volume                     9983.00(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_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)
;
_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    'MERCUY CSD 3.1 (Build RC5)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Giacovazzo, 1999)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23047
_diffrn_reflns_theta_full        69.31
_diffrn_reflns_theta_max         69.31
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    7.702
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80034
_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            colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.1646
_exptl_crystal_size_mid          0.1153
_exptl_crystal_size_min          0.0484
_refine_diff_density_max         1.572
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1119
_refine_ls_number_reflns         13044
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0723P)^2^+34.9689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                12448
_reflns_number_total             13044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501418p_si_002.cif
_cod_data_source_block           xn13008-dp399
_cod_depositor_comments
'Adding full bibliography for 4340791--4340795.cif.'
_cod_original_sg_symbol_Hall     'C -2yc '
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4340791