Crystal structure of (η^4^-cyclooctadiene)(3,3'-dimesityl-1,1'-methylenediimidazoline-2,2'-diylidene)nickel(0) tetrahydrofuran monosolvate
Yamamoto, Carlos D.; Zhang, Zijie; Stieber, Sabine Chantal E.; Acta Crystallographica Section E 74 (2018) 1396–1399; doi:10.1107/S2056989018012252

data_2242627
_publ_section_title
;
 Crystal structure of
 (\h^4^-cyclooctadiene)(3,3'-dimesityl-1,1'-methylenediimidazoline-2,2'-diylidene)nickel(0)
 tetrahydrofuran monosolvate
;
_journal_coeditor_code           ZL2737
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1396
_journal_page_last               1399
_journal_paper_doi               10.1107/S2056989018012252
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Ni (C25 H28 N4) (C8 H12)], C4 H8 O'
_chemical_formula_moiety         'C33 H40 N4 Ni, C4 H8 O'
_chemical_formula_sum            'C37 H48 N4 Ni O'
_chemical_formula_weight         623.50
_chemical_name_systematic
'(\h^4^-Cyclooctadiene)(3,3'-dimesityl-1,1'-methylenediimidazoline-2,2'-diylidene)nickel(0) tetrahydrofuran monosolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 99.591(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5557(7)
_cell_length_b                   35.308(2)
_cell_length_c                   8.5951(5)
_cell_measurement_reflns_used    5806
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.166
_cell_measurement_theta_min      4.611
_cell_volume                     3158.6(3)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Kappa'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1411
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            61849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.149
_diffrn_reflns_theta_min         2.612
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.461
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         6973
_refine_ls_number_restraints     182
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0168P)^2^+5.0058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                4784
_reflns_number_total             6973
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2737sup1.cif
_cod_data_source_block           I
_cod_database_code               2242627
_shelx_estimated_absorpt_t_min   0.724
_shelx_estimated_absorpt_t_max   0.974
_shelx_hkl_checksum              40613
_shelx_res_checksum              49217
_cod_database_fobs_code 2242627