Synthesis and Characterization of a 2,6-Diiminophenylgermanium(II) Hydroxide, Azide, and Triazaphospole
Chia, Siew-Peng; Li, Yongxin; So, Cheuk-Wai; Organometallics 32 (2013) 5231–; doi:10.1021/om400411s

data_4081262
_publ_section_title
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 Synthesis and Characterization of a 2,6-Diiminophenylgermanium(II)
 Hydroxide, Azide, and Triazaphospole
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              5231
_journal_paper_doi               10.1021/om400411s
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C38 H58 Cl2 Ge N2 O Sn2'
_chemical_formula_sum            'C38 H58 Cl2 Ge N2 O Sn2'
_chemical_formula_weight         939.73
_chemical_name_systematic
; 
 ? 
;
_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                 77.597(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3032(6)
_cell_length_b                   19.4736(16)
_cell_length_c                   21.6635(17)
_cell_measurement_reflns_used    1040
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      16.42
_cell_measurement_theta_min      2.64
_cell_volume                     4245.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.2221
_diffrn_reflns_av_sigmaI/netI    0.3389
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            53188
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    2.026
_exptl_absorpt_correction_T_max  0.9606
_exptl_absorpt_correction_T_min  0.8547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.203
_refine_diff_density_min         -1.539
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         10517
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.2626
_refine_ls_R_factor_gt           0.0774
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1142P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.2538
_reflns_number_gt                3835
_reflns_number_total             10517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400411s_si_001.cif
_cod_data_source_block           scw396
_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_sg_symbol_H-M      P2(1)/c
_cod_database_code               4081262