Deviation from Tetrahedral Geometry in Me2GeCl2: Crystal Structure of a Model Compound and Insight from ab Initio Calculations
Heidi Rohwer; Jan Dillen; Inorganic Chemistry 41 (2002) 4167–4172; doi:10.1021/ic0256011

data_4318341
_publ_contact_author_address
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 Department of Chemistry
 University of Stellenbosch
 Private Bag X1
 Matieland 7602
 South Africa
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_publ_contact_author_email       jlmd@sun.ac.za
_publ_contact_author_fax         27(21)8083360
_publ_contact_author_name
;
 Prof Jan Dillen
;
_publ_contact_author_phone       27(21)8083346
_publ_section_title
;
 Deviation from Tetrahedral Geometry in Me2GeCl2: Crystal Structure of a
 Model Compound and Insight from ab Initio Calculations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4167
_journal_page_last               4172
_journal_paper_doi               10.1021/ic0256011
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C16 H18 Cl2 Ge'
_chemical_formula_weight         353.79
_chemical_name_systematic
;
 dichlorodi(2-phenethyl)germane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 114.2190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2079(2)
_cell_length_b                   19.5396(4)
_cell_length_c                   9.7845(2)
_cell_measurement_reflns_used    3049
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      1.02
_cell_volume                     1605.47(6)
_computing_data_collection       'Collect (Nonius-BV)'
_computing_data_reduction        'Denzo-SMN (Otwninoski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius Kappa CCD'
_diffrn_measurement_method       'A 181 \p scan and 4 \o 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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8596
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    2.225
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0318P)^2^+2.7994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                2437
_reflns_number_total             3056
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0256011_s1.cif
_cod_data_source_block           r2gecl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4318341