Stable Complexes of Parent Digermene: An Inorganic Analogue of Ethylene
Al-Rafia, S. M. Ibrahim; Momeni, Mohammad R.; Ferguson, Michael J.; McDonald, Robert; Brown, Alex; Rivard, Eric; Organometallics 32 (2013) 6658–; doi:10.1021/om400361n

data_4081734
_publ_section_title
;
 Stable Complexes of Parent Digermene: An Inorganic Analogue of Ethylene
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6658
_journal_paper_doi               10.1021/om400361n
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C32 H36 Cl2 Ge N2 O5 W'
_chemical_formula_weight         855.97
_chemical_name_common            IPrGeCl2WCO5
_chemical_name_systematic
; 
 ? 
;
_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                 92.1060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   10.6058(9)
_cell_length_b                   18.9964(16)
_cell_length_c                   50.974(4)
_cell_measurement_reflns_used    9175
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.27
_cell_volume                     10262.9(15)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            89628
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    4.435
_exptl_absorpt_correction_T_max  0.7767
_exptl_absorpt_correction_T_min  0.2185
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5064
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.720
_refine_diff_density_min         -3.387
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1205
_refine_ls_number_reflns         23567
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.271
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0675
_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^)+(0.0127P)^2^+157.0982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1509
_reflns_number_gt                21124
_reflns_number_total             23567
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om400361n_si_002.cif
_cod_data_source_block           riv1089
_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        10263.0(15)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4081734