2,2,3,3,5,5,6,6-Octa-<i>p</i>-tolyl-1,4-dioxa-2,3,5,6-tetragermacyclohexane dichloromethane disolvate
Amadoruge, Monika L.; Rheingold, Arnold L.; Weinert, Charles S.; Acta Crystallographica Section E 65 (2009) o2186–; doi:10.1107/S1600536809032012

data_2223152
_publ_section_title
;
 2,2,3,3,5,5,6,6-Octa-<i>p</i>-tolyl-1,4-dioxa-2,3,5,6-tetragermacyclohexane
 dichloromethane disolvate
;
_journal_coeditor_code           LH2875
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2186
_journal_paper_doi               10.1107/S1600536809032012
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C56 H56 Ge4 O2, 2C H2 Cl2'
_chemical_formula_moiety         'C56 H56 Ge4 O2, 2(C H2 Cl2)'
_chemical_formula_sum            'C58 H60 Cl4 Ge4 O2'
_chemical_formula_weight         1221.22
_chemical_name_systematic
;
2,2,3,3,5,5,6,6-Octa-<i>p</i>-tolyl-1,4-dioxa-2,3,5,6-
tetragermacyclohexane dichloromethane disolvate
;
_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                110.9410(10)
_cell_angle_beta                 94.7660(10)
_cell_angle_gamma                109.0690(10)
_cell_formula_units_Z            1
_cell_length_a                   10.7810(10)
_cell_length_b                   11.9050(10)
_cell_length_c                   12.2950(10)
_cell_measurement_reflns_used    3385
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.42
_cell_volume                     1356.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12912
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    2.432
_exptl_absorpt_correction_T_max  0.558
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.687
_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     307
_refine_ls_number_reflns         5003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.085P)^2^+1.7P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                4484
_reflns_number_total             5003
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2875.cif
_cod_data_source_block           I
_cod_database_code               2223152
_cod_database_fobs_code          2223152