Synthesis and catalytic activity of three-coordinate zinc cations
Hannant, Mark D.; Schormann, Mark; Bochmann, Manfred; Journal of the Chemical Society, Dalton Transactions  (2002) 4071–; doi:10.1039/b208165m

data_7012159
_publ_section_title
;
 Synthesis and catalytic activity of three-coordinate zinc cations
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4071
_journal_paper_doi               10.1039/b208165m
_journal_year                    2002
_chemical_formula_structural     '[ZnMe(DAD)]+ [B(C6F5)4]-'
_chemical_formula_sum            'C53 H43 B F20 N2 Zn'
_chemical_formula_weight         1164.07
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 112.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.234(3)
_cell_length_b                   19.980(4)
_cell_length_c                   17.443(4)
_cell_measurement_temperature    140(1)
_cell_volume                     5215(2)
_computing_cell_refinement       'DENZO (Otwinowski and Minor, 1985)'
_computing_data_collection       'MSC R-Axis-II control software'
_computing_data_reduction
'DENZO, Scalepack (Otwinowski and Minor, 1985)'
_computing_molecular_graphics    'XP (SHELXTL, v.5, 1994)'
_computing_publication_material  'XL (SHELXTL, v.5, 1994)'
_computing_structure_refinement  'XL (SHELXTL, v.5, 1994)'
_computing_structure_solution    'XS (SHELXTL, v.5, 1994)'
_diffrn_ambient_temperature      140(1)
_diffrn_measurement_device       'Rigaku R-Axis-IIc'
_diffrn_measurement_method       'image-plate oscillation photos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15871
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_type   'none applied'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       block
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.051
_refine_ls_goodness_of_fit_obs   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         8851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_restrained_S_obs      1.158
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_obs          0.0417
_refine_ls_shift/esd_max         0.011
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+1.3739P] where 
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1149
_refine_ls_wR_factor_obs         0.1091
_reflns_number_observed          6732
_reflns_number_total             8851
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b208165m.txt
_cod_data_source_block           global
_cod_original_cell_volume        5215.3(18)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7012159