An unprecedented mode of ligation for a bridged amido-cyclopentadienide (constrained geometry) ligand; π-olefinic interactions with gallium and indium
Pietryga, Jeffrey M.; Jones, Jamie N.; Mullins, Lucille A.; Wiacek, Robert J.; Cowley, Alan H.; Chemical Communications (Cambridge, United Kingdom)  (2003) 2072–2073; doi:10.1039/b304940j

data_7103835
_publ_section_title
;
 An unprecedented mode of ligation for a bridged amido-cyclopentadienide
 (constrained geometry) ligand; \p-olefinic interactions with gallium and
 indium
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   16
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2072
_journal_page_last               2073
_journal_paper_doi               10.1039/b304940j
_journal_year                    2003
_chemical_formula_moiety
'[C24 H48 Br Cl2 Mg2 O6][C15 H27 Cl5 In2 N Si]'
_chemical_formula_sum            'C39 H75 Br6 Cl2 In2 Mg2 N O6 Si'
_chemical_formula_weight         604.28
_space_group_IT_number           14
_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                 102.65(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.235(4)
_cell_length_b                   19.009(4)
_cell_length_c                   15.175(3)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.46
_cell_volume                     5695(2)
_computing_cell_refinement       DENZO
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        Scalepack
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'WinGX (Farrugia, 1999)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Kappa CCD'
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24514
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    5.195
_exptl_absorpt_correction_T_max  0.4231
_exptl_absorpt_correction_T_min  0.4231
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.523
_refine_diff_density_min         -3.172
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         12981
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0601
_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^)+(0.0806P)^2^+43.4894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1739
_reflns_number_gt                9475
_reflns_number_total             12981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304940jnew.txt
_cod_data_source_block           p21overc
_cod_depositor_comments
;

2017-12-13
Z value fixed, original one is absurd
                 miguel
;
_cod_original_formula_units_Z    10
_cod_database_code               7103835