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_7715228
_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         'C27 H49 N6 Ni O, C4 N4 B'
_chemical_formula_sum            'C31 H49 B N10 Ni O'
_chemical_formula_weight         647.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2024-01-24 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.3160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   16.2200(2)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.8080
_cell_volume                     3655.60(8)
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_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
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_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
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_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50202
_diffrn_reflns_point_group_measured_fraction_full 0.857
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_diffrn_reflns_theta_max         77.684
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_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 4196 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         13078
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0699P)^2^+1.0464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1198
_reflns_Friedel_coverage         0.654
_reflns_Friedel_fraction_full    0.706
_reflns_Friedel_fraction_max     0.680
_reflns_number_gt                11959
_reflns_number_total             13078
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00231h2.cif
_cod_data_source_block           Compound_7d
_cod_depositor_comments
'Adding full bibliography for 7715213--7715230.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7715228
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.729
_shelx_estimated_absorpt_t_max   0.875
_shelx_res_checksum              55542