Reactions of CO2with Heteroleptic Zinc and Zinc‒NHC Complexes
Jochmann, Phillip; Stephan, Douglas W.; Organometallics 32 (2013) 7503–; doi:10.1021/om401000s

data_4082189
_publ_section_title
;
 Reactions of CO2with Heteroleptic Zinc and Zinc--NHC Complexes
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7503
_journal_paper_doi               10.1021/om401000s
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C43 H51 F5 N2 Zn'
_chemical_formula_sum            'C43 H51 F5 N2 Zn'
_chemical_formula_weight         756.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                93.117(5)
_cell_angle_beta                 93.159(5)
_cell_angle_gamma                111.096(5)
_cell_formula_units_Z            2
_cell_length_a                   10.7999(10)
_cell_length_b                   11.0455(11)
_cell_length_c                   17.5379(17)
_cell_measurement_reflns_used    9181
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.26
_cell_volume                     1942.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31951
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.9344
_exptl_absorpt_correction_T_min  0.8202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0455P)^2^+0.9716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                7359
_reflns_number_total             8876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om401000s_si_003.cif
_cod_data_source_block           pj006_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4082189