Substituent effects in ditetrel alkyne analogues: multiple vs. single bonded isomers
Peng, Yang; Fischer, Roland C.; Merrill, W. Alexander; Fischer, Jelena; Pu, Lihung; Ellis, Bobby D.; Fettinger, James C.; Herber, Rolfe H.; Power, Philip P.; Chemical Science 1 (2010) 461–; doi:10.1039/c0sc00240b

data_1515806
_publ_section_title
;
 Substituent effects in ditetrel alkyne analogues: multiple vs. single
 bonded isomers
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              461
_journal_paper_doi               10.1039/c0sc00240b
_journal_volume                  1
_journal_year                    2010
_chemical_formula_moiety         'C42 H61 Cl0.13 Ge I0.87, C42 H61 Ge I'
_chemical_formula_sum            'C84 H122 Cl0.13 Ge2 I1.87'
_chemical_formula_weight         1518.91
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.657(2)
_cell_angle_beta                 105.431(2)
_cell_angle_gamma                90.806(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9294(5)
_cell_length_b                   18.4084(8)
_cell_length_c                   20.7414(9)
_cell_measurement_reflns_used    5018
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.74
_cell_measurement_theta_min      2.83
_cell_volume                     3949.4(3)
_computing_cell_refinement       'SAINT (7.23A) (Bruker, 2005)'
_computing_data_collection       'Apex2 (2.0-2) (Bruker, 2006)'
_computing_data_reduction        'SAINT (7.23A) (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       '\w and \f'
_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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35270
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    1.537
_exptl_absorpt_correction_T_max  0.9134
_exptl_absorpt_correction_T_min  0.7093
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'SADABS 2006/1 (Sheldrick, 2006)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1583
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.256
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         18059
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0683P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                11464
_reflns_number_total             18059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00240b.txt
_cod_data_source_block           jf1518ffmi
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Analytical'
changed to 'analytical' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               1515806