Tris(carbene)borate Ligands Featuring Imidazole-2-ylidene, Benzimidazol-2-ylidene, and 1,3,4-Triazol-2-ylidene Donors. Evaluation of Donor Properties in Four-Coordinate {NiNO}10 Complexes
Salvador B. Muñoz; Wallace K. Foster; Hsiu-Jung Lin; Charles G. Margarit; Diane A. Dickie; Jeremy M. Smith; Inorganic Chemistry 51 (2012) 12660–12668; doi:10.1021/ic301204b

data_4331123
_publ_contact_author_address
;Department of Chemistry and Biochemistry
New Mexico State University
Las Cruces, NM, 88003
USA
;
_publ_contact_author_email       jesmith@nmsu.edu
_publ_contact_author_name        'Smith, Jeremy M.'
_publ_section_title
;
 Tris(carbene)borate Ligands Featuring Imidazole-2-ylidene,
 Benzimidazol-2-ylidene, and 1,3,4-Triazol-2-ylidene Donors. Evaluation of
 Donor Properties in Four-Coordinate {NiNO}10 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12660
_journal_page_last               12668
_journal_paper_doi               10.1021/ic301204b
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C42 H52 B N7 Ni O'
_chemical_formula_weight         740.43
_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
_audit_update_record
;
2012-09-06 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 123.991(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.241(4)
_cell_length_b                   10.847(3)
_cell_length_c                   22.885(5)
_cell_measurement_reflns_used    846
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      17.48
_cell_measurement_theta_min      3.56
_cell_volume                     3960.1(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1401
_diffrn_reflns_av_sigmaI/netI    0.2085
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19853
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.9434
_exptl_absorpt_correction_T_min  0.8871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         7776
_refine_ls_number_restraints     224
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.2134
_refine_ls_R_factor_gt           0.0876
_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^)+(0.1108P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1976
_refine_ls_wR_factor_ref         0.2528
_reflns_number_gt                3260
_reflns_number_total             7776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301204b_si_001_3.cif
_cod_data_source_block           jsnmsu030712
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        3960.1(16)
_cod_database_code               4331123