Facile central-element exchange in neutral hexacoordinate germanium and silicon complexes; synthesis and characterization of germanium complexes.
Yakubovich, Shiri; Kalikhman, Inna; Kost, Daniel; Dalton transactions (Cambridge, England : 2003) 39 (2010) 9241–9244; doi:10.1039/c0dt00625d

data_7026726
_publ_section_title
;
 Facile central-element exchange in neutral hexacoordinate germanium and
 silicon complexes; synthesis and characterization of germanium complexes.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9241
_journal_page_last               9244
_journal_paper_doi               10.1039/c0dt00625d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C9 H15 Cl F6 Ge N4 O2'
_chemical_formula_weight         433.29
_chemical_name_common
;Bis(N-(dimethylamino)trifluoroacetimidato-
N,O)chloro(methyl)germanium
;
_chemical_name_systematic
;
Bis(N-(dimethylamino)trifluoroacetimidato-N,O)chloro(methyl)germanium
;
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.397(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9842(12)
_cell_length_b                   15.299(3)
_cell_length_c                   16.230(3)
_cell_measurement_reflns_used    3530
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.51
_cell_volume                     1731.1(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8215
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.992
_exptl_absorpt_correction_T_max  1.09
_exptl_absorpt_correction_T_min  0.02
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorlles
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_meas      1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.006
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3046
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+0.8453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                2460
_reflns_number_total             3046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00625d.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1731.2(5)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7026726