Chalcogenide/Chalcogenolate Structural Isomers of Organo Group 13 Element Derivatives: Reactions of the Dimetallenes Ar′MMAr′ (Ar′ = C6H3-2,6-(C6H3-2,6-Pri2)2; M = Ga or In) with N2O or S8To Give (Ar′MIIIE)2(E = O or S) and the Synthesis and Characterization of [Ar′EMI]2(M = In or Tl; E = O, S)
Zhu, Zhongliang; Wright, Robert J.; Brown, Zachary D.; Fox, Alexander R.; Phillips, Andrew D.; Richards, Anne F.; Olmstead, Marilyn M.; Power, Philip P.; Organometallics 28 (2009) 2512–; doi:10.1021/om900031v

data_4069110
_publ_section_title
;
 Chalcogenide/Chalcogenolate Structural Isomers of Organo Group 13 Element
 Derivatives: Reactions of the Dimetallenes Ar&#x2032;MMAr&#x2032;
 (Ar&#x2032; = C6H3-2,6-(C6H3-2,6-Pri2)2; M = Ga or In) with N2O or S8To
 Give (Ar&#x2032;MIIIE)2(E = O or S) and the Synthesis and
 Characterization of [Ar&#x2032;EMI]2(M = In or Tl; E = O, S)
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2512
_journal_paper_doi               10.1021/om900031v
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C66 H96 Ga2 N2 Si2'
_chemical_formula_sum            'C66 H96 Ga2 N2 Si2'
_chemical_formula_weight         1113.07
_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                 96.178(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.388(3)
_cell_length_b                   15.214(3)
_cell_length_c                   15.665(3)
_cell_measurement_reflns_used    3212
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.57
_cell_measurement_theta_min      2.98
_cell_volume                     3172.2(11)
_computing_cell_refinement       'SAINT (7.46A) (Bruker, 2006)'
_computing_data_collection       'Apex2 (2.2-0) (Bruker, 2007)'
_computing_data_reduction        'SAINT (7.46A) (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7278
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.8638
_exptl_absorpt_correction_T_min  0.8423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS V2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         7278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0409P)^2^+1.7417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                5996
_reflns_number_total             7278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900031v_si_001.cif
_cod_data_source_block           p21nx
_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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3172.0(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4069110