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

data_4082192
_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_sum            'C33.25 H41 F5 N2 O2 Zn'
_chemical_formula_weight         661.05
_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                79.632(4)
_cell_angle_beta                 76.840(4)
_cell_angle_gamma                66.213(3)
_cell_formula_units_Z            4
_cell_length_a                   13.7145(14)
_cell_length_b                   16.2277(18)
_cell_length_c                   16.6177(18)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.52
_cell_volume                     3279.1(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54870
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  0.9235
_exptl_absorpt_correction_T_min  0.8883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1382
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.830
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         15022
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.831
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0387
_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^)+(0.1000P)^2^+0.2428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                10935
_reflns_number_total             15022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om401000s_si_003.cif
_cod_data_source_block           pj019_0m
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

2026-05-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         1322.10
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P-1   '
_cod_original_formula_sum        'C66.50 H82 F10 N4 O4 Zn2'
_cod_database_code               4082192