A pseudotetrahedral nickel(II) complex with a tridentate oxazoline-based scorpionate ligand: chlorido[tris(4,4-dimethyloxazolin-2-yl)phenylborato]nickel(II)
Takayama, Tomoaki; Nakazawa, Jun; Hikichi, Shiro; Acta Crystallographica Section C 72 (2016) 842–845; doi:10.1107/S2053229616012183

data_2020627
_publ_section_title
;
 A pseudotetrahedral nickel(II) complex with a tridentate oxazoline-based
 scorpionate ligand:
 chlorido[tris(4,4-dimethyloxazolin-2-yl)phenylborato]nickel(II)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              842
_journal_page_last               845
_journal_paper_doi               10.1107/S2053229616012183
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         'C21 H29 B Cl N3 Ni O3'
_chemical_formula_sum            'C21 H29 B Cl N3 Ni O3'
_chemical_formula_weight         476.44
_chemical_name_common
'[Chloro(Phenyltris(oxiazolynyl)borato)nickel(II)]'
_chemical_name_systematic        Ni(Ph-To)Cl
_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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.899(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8792(17)
_cell_length_b                   13.221(2)
_cell_length_c                   15.972(3)
_cell_measurement_reflns_used    6816
_cell_measurement_temperature    113(2)
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_cell_measurement_theta_min      1.8856
_cell_volume                     2280.7(7)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2007)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2007)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2007), SORTAV (Blessing, 1995)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device
;
Saturn70 (4x4 bin mode)
;
_diffrn_measurement_method       \w
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16162
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.4796
_diffrn_reflns_theta_max         27.4796
_diffrn_reflns_theta_min         1.8856
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.8614
_exptl_absorpt_correction_T_min  0.7608
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[CrystalClear (Rigaku , 2007) and
ABSCOR (Higashi, 1995)]
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       Block
_exptl_crystal_F_000             1000
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_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0235
_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^)+(0.0354P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                4140
_reflns_number_total             5168
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yp3120sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020627.cif.'
_cod_database_code               2020627
_cod_database_fobs_code          2020627
_shelx_estimated_absorpt_t_min   0.722
_shelx_estimated_absorpt_t_max   0.826
_shelx_hkl_checksum              43992
_shelx_res_checksum              33919