Zinc Complexes with the N-Donor-Functionalized Cyclopentadienyl Ligand C5Me4(CH2)2NMe2
Chilleck, Maren A.; Braun, Thomas; Herrmann, Roy; Braun, Beatrice; Organometallics 32 (2013) 1067–; doi:10.1021/om301181e

data_4080082
_publ_section_title
;
 Zinc Complexes with the N-Donor-Functionalized Cyclopentadienyl Ligand
 C5Me4(CH2)2NMe2
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1067
_journal_paper_doi               10.1021/om301181e
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C23 H37 N Zn'
_chemical_formula_sum            'C23 H37 N Zn'
_chemical_formula_weight         392.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.733(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8515(3)
_cell_length_b                   15.1751(4)
_cell_length_c                   16.2700(6)
_cell_measurement_reflns_used    45082
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.32
_cell_measurement_theta_min      6.84
_cell_volume                     2153.97(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS-2t diffractometer'
_diffrn_measurement_method       '\w-rotation,\w-incr.=1\%,360 exposures'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5986
_diffrn_reflns_theta_full        29.50
_diffrn_reflns_theta_max         29.50
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  0.8118
_exptl_absorpt_correction_T_min  0.6573
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The crystal faces were indexed by microscope on the diffractometer. After 
that a numerical absorption correction basing on a Gaussian algorithsm 
was applied, which is implemented in the X-RED program (Stoe, 2002).
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         5986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0766P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                4440
_reflns_number_total             5986
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om301181e_si_001.cif
_cod_data_source_block           rh_cm-327_complex7
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4080082