Structures of Zinc Ketone Enolates
Hlavinka, Mark L.; Hagadorn, John R.; Organometallics 25 (2006) 3501–; doi:10.1021/om060367y

data_4075558
_publ_section_title
;
 Structures of Zinc Ketone Enolates
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3501
_journal_paper_doi               10.1021/om060367y
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C57.5 H80 N4 O3 Zn2'
_chemical_formula_weight         1005.99
_chemical_name_common            'iPrLZn2(OC(=CH2)C6Me5)2 (4b)'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 121.5010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.9488(12)
_cell_length_b                   19.2436(7)
_cell_length_c                   19.7699(7)
_cell_measurement_reflns_used    5792
_cell_measurement_temperature    145(2)
_cell_measurement_theta_max      30.251
_cell_measurement_theta_min      2.419
_cell_volume                     10687.9(7)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      145(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0909
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            40653
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  0.7983
_exptl_absorpt_correction_T_min  0.6498
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4296
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         12741
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0564
_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^)+(0.0801P)^2^+3.8671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                8940
_reflns_number_total             12741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060367ysi20060427_035900.cif
_cod_data_source_block           jrh105
_cod_original_sg_symbol_H-M      'C2/c (#15)'
_cod_original_formula_sum        'C57.50 H80 N4 O3 Zn2'
_cod_database_code               4075558