Magnesium and zinc complexes of functionalised, saturated N-heterocyclic carbene ligands: carbene lability and functionalisation, and lactide polymerisation catalysis
Arnold, Polly L.; Casely, Ian J.; Turner, Zoë R.; Bellabarba, Ronan; Tooze, Robert B.; Dalton Transactions  (2009) 7236–; doi:10.1039/b907034f

data_7002122
_publ_section_title
;
 Magnesium and zinc complexes of functionalised, saturated
 N-heterocyclic carbene ligands: carbene lability and
 functionalisation, and lactide polymerisation catalysis
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              7236
_journal_paper_doi               10.1039/b907034f
_journal_year                    2009
_chemical_formula_moiety         'C32 H46 N4 O2 Zn'
_chemical_formula_sum            'C32 H46 N4 O2 Zn'
_chemical_formula_weight         584.10
_chemical_name_systematic
;
?
;
_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                 104.578(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   45.089(4)
_cell_length_b                   11.2093(9)
_cell_length_c                   12.7221(11)
_cell_measurement_reflns_used    5107
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.03
_cell_volume                     6222.9(9)
_computing_cell_refinement       'SCX-mini (Rigaku Inc., 2007)'
_computing_data_collection       'SCX-mini (Rigaku Inc., 2007)'
_computing_data_reduction        'SCX-mini (Rigaku Inc., 2007)'
_computing_molecular_graphics    'ORTEP (Farrugia, 1997)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Giacovazzo, 1994)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.711
_diffrn_measured_fraction_theta_max 0.704
_diffrn_measurement_device_type  'SCXMini detector'
_diffrn_measurement_method       omega-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  0.1343
_diffrn_reflns_av_sigmaI/netI    0.0988
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19344
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4017
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0523P)^2^+12.6593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                2934
_reflns_number_total             4017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907034f.txt
_cod_data_source_block           paed5
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7002122