Alkaline Earth Metal‒Carbene Complexes with the Versatile Tridentate 2,6-Bis(3-mesitylimidazol-2-ylidene)pyridine Ligand
Koch, Alexander; Krieck, Sven; Görls, Helmar; Westerhausen, Matthias; Organometallics 36 (2017) 994–; doi:10.1021/acs.organomet.6b00914

data_4087081
_publ_section_title
;
 Alkaline Earth Metal--Carbene Complexes with the Versatile Tridentate
 2,6-Bis(3-mesitylimidazol-2-ylidene)pyridine Ligand
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              994
_journal_paper_doi               10.1021/acs.organomet.6b00914
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         'C37 H45 I2 N5 O2 Sr, C4 H8 O'
_chemical_formula_sum            'C41 H53 I2 N5 O3 Sr'
_chemical_formula_weight         1005.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
_cell_angle_beta                 101.391(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7801(4)
_cell_length_b                   9.4247(3)
_cell_length_c                   33.0995(9)
_cell_measurement_reflns_used    23647
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      3.02
_cell_volume                     4214.1(2)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            23647
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    2.787
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         9124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0092P)^2^+9.3852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                8214
_reflns_number_total             9124
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00914_si_001.cif
_cod_data_source_block           FO5930
_cod_depositor_comments
'Adding full bibliography for 4087076--4087082.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4087081