Isolation and Structures of Two New Organozinc Anions from Solutions Rich in Halide Ions
MacIntosh, Ian S.; Sherren, Cody N.; Robertson, Katherine N.; Masuda, Jason D.; Pye, Cory C.; Clyburne, Jason A. C.; Organometallics 29 (2010) 2063–; doi:10.1021/om901097r

data_4067726
_publ_section_title
;
 Isolation and Structures of Two New Organozinc Anions from Solutions Rich
 in Halide Ions
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2063
_journal_paper_doi               10.1021/om901097r
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C105.4 H103.44 Cl7.32 P4 Zn4'
_chemical_formula_weight         2014.40
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                86.4880(10)
_cell_angle_beta                 71.1050(10)
_cell_angle_gamma                87.1710(10)
_cell_formula_units_Z            1
_cell_length_a                   11.4075(11)
_cell_length_b                   13.3666(13)
_cell_length_c                   17.1784(16)
_cell_measurement_reflns_used    6200
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.81
_cell_measurement_theta_min      2.36
_cell_volume                     2472.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20288
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5573
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.421
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         11332
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0529P)^2^+0.8341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                7254
_reflns_number_total             11332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om901097r_si_001.cif
_cod_data_source_block           EtClZnCl2ZnEt(Cl)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C105.40 H103.44 Cl7.32 P4 Zn4'
_cod_database_code               4067726