NHC-ligated nickel(II) cyanoborate complexes and salts.
Luff, Martin S.; Walther, Luis; Finze, Maik; Radius, Udo; Dalton transactions (Cambridge, England : 2003) 53 (2024) 5391–5400; doi:10.1039/d4dt00231h

data_7715219
_publ_section_title
;
 NHC-ligated nickel(II) cyanoborate complexes and salts.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5391
_journal_page_last               5400
_journal_paper_doi               10.1039/d4dt00231h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '2 (C43 H50 B2 N10 Ni), C2 H3 N'
_chemical_formula_sum            'C98 H103 B4 N21 Ni2'
_chemical_formula_weight         1735.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-01-24 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.6480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.8025(3)
_cell_length_b                   11.91890(10)
_cell_length_c                   23.7047(2)
_cell_measurement_reflns_used    33948
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.8330
_cell_measurement_theta_min      2.6300
_cell_volume                     9513.30(15)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            50869
_diffrn_reflns_point_group_measured_fraction_full 0.783
_diffrn_reflns_point_group_measured_fraction_max 0.748
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         80.327
_diffrn_reflns_theta_min         2.625
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.049
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_description       plate
_exptl_crystal_F_000             3656
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.'
;
_refine_ls_abs_structure_Flack   0.47(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1178
_refine_ls_number_reflns         15582
_refine_ls_number_restraints     791
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+2.1365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1439
_reflns_Friedel_coverage         0.469
_reflns_Friedel_fraction_full    0.547
_reflns_Friedel_fraction_max     0.502
_reflns_number_gt                13900
_reflns_number_total             15582
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00231h2.cif
_cod_data_source_block           Compound_trans_5c
_cod_depositor_comments
'Adding full bibliography for 7715213--7715230.cif.'
_cod_original_cell_volume        9513.29(15)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7715219
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.628
_shelx_estimated_absorpt_t_max   0.807
_shelx_res_checksum              76939