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_4340795
_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         'C14 H21 F3 N2 O3 S'
_chemical_formula_sum            'C14 H21 F3 N2 O3 S'
_chemical_formula_weight         354.39
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 92.9730(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5500(2)
_cell_length_b                   8.92810(10)
_cell_length_c                   16.7770(3)
_cell_measurement_reflns_used    4664
_cell_measurement_temperature    150(2)
_cell_volume                     1727.71(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'MERCUY CSD 3.1 (Build RC5)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-97 (Giacovazzo, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6941
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        65.000
_diffrn_reflns_theta_max         64.976
_diffrn_reflns_theta_min         5.615
_diffrn_source                   'Nova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       fragment
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0522P)^2^+0.6573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0972
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2661
_reflns_number_total             2920
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic501418p_si_002.cif
_cod_data_source_block           xn14_050_dp551s
_cod_depositor_comments
'Adding full bibliography for 4340791--4340795.cif.'
_cod_database_code               4340795
_shelx_estimated_absorpt_t_min   0.505
_shelx_estimated_absorpt_t_max   0.718
_shelxl_version_number           2014-3
_shelx_res_checksum              46809
_shelx_hkl_checksum              66816