Synthesis and Coordination Chemistry of Pentadienyl Ligands Derived from (1R)-(−)-Myrtenal
Fecker, Ann Christin; Crăciun, Bogdan-Florin; Freytag, Matthias; Jones, Peter G.; Walter, Marc D.; Organometallics 33 (2014) 3792–; doi:10.1021/om500513m

data_4084035
_publ_section_title
;
 Synthesis and Coordination Chemistry of Pentadienyl Ligands Derived from
 (1R)-(&#x2212;)-Myrtenal
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3792
_journal_paper_doi               10.1021/om500513m
_journal_volume                  33
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_sum            'C22 H33 P Zr'
_chemical_formula_weight         419.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                90.5804(11)
_cell_angle_beta                 92.7095(11)
_cell_angle_gamma                105.5811(11)
_cell_formula_units_Z            2
_cell_length_a                   8.12222(10)
_cell_length_b                   8.12652(10)
_cell_length_c                   15.8261(2)
_cell_measurement_reflns_used    38041
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.7080
_cell_measurement_theta_min      5.5720
_cell_volume                     1004.81(2)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
;
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3543
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10162
_diffrn_reflns_theta_full        75.00
_diffrn_reflns_theta_max         77.40
_diffrn_reflns_theta_min         5.60
_exptl_absorpt_coefficient_mu    5.211
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.925
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.018(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         10164
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.091
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.9587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                10086
_reflns_number_total             10164
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500513m_si_002.cif
_cod_data_source_block           ann45_twin1_hklf5
_cod_depositor_comments
'Adding full bibliography for 4084030--4084036.cif.'
_cod_database_code               4084035