Efficient alkane hydroxylation catalysis of nickel(ii) complexes with oxazoline donor containing tripodal tetradentate ligands.
Terao, Ikumi; Horii, Sena; Nakazawa, Jun; Okamura, Masaya; Hikichi, Shiro; Dalton transactions (Cambridge, England : 2003) 49 (2020) 6108–6118; doi:10.1039/d0dt00733a

data_7704092
_publ_section_title
;
 Efficient alkane hydroxylation catalysis of nickel(ii) complexes with
 oxazoline donor containing tripodal tetradentate ligands.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6108
_journal_page_last               6118
_journal_paper_doi               10.1039/d0dt00733a
_journal_volume                  49
_journal_year                    2020
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C20 H33 N4 Ni O5, C24 H20 B1'
_chemical_formula_sum            'C44 H53 B N4 Ni O5'
_chemical_formula_weight         787.42
_chemical_name_common            '[Ni(OAc)(TOAMe2)](BPh4)'
_chemical_name_systematic
'[(Acetato){tris(4,4-dimethyl-2-oxazolylmethyl)amine}nickel(II)]tetraphenylborate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-02-13 deposited with the CCDC.	2020-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                64.129(15)
_cell_angle_beta                 83.65(2)
_cell_angle_gamma                81.82(2)
_cell_formula_units_Z            2
_cell_length_a                   11.790(6)
_cell_length_b                   13.799(6)
_cell_length_c                   15.362(7)
_cell_measurement_reflns_used    6100
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4514
_cell_measurement_theta_min      1.6492
_cell_volume                     2222.6(18)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction
'CrystalClear (Rigaku Inc., 2007), SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_details
;
scan:
	Number of images: 600
	           Slice: -110.0000 - 70.0000
	     Image width: 0.3000
	        Exp time: 15.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.2014
	          2theta: -20.0548
scan:
	Number of images: 600
	           Slice: -110.0000 - 70.0000
	     Image width: 0.3000
	        Exp time: 15.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.2014
	          2theta: -20.0548

;
_diffrn_measurement_device
;
Saturn70 (4x4 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_method       \w
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0797
_diffrn_orient_matrix_UB_12      -0.0068
_diffrn_orient_matrix_UB_13      -0.0312
_diffrn_orient_matrix_UB_21      -0.0209
_diffrn_orient_matrix_UB_22      0.0646
_diffrn_orient_matrix_UB_23      -0.0442
_diffrn_orient_matrix_UB_31      0.0232
_diffrn_orient_matrix_UB_32      0.0146
_diffrn_orient_matrix_UB_33      0.0671
_diffrn_radiation_detector       CCD
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.914
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9293
_diffrn_reflns_point_group_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.449
_diffrn_reflns_theta_max         27.449
_diffrn_reflns_theta_min         1.649
_diffrn_source_current           60.0000
_diffrn_source_power             3.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.9008
_exptl_absorpt_correction_T_min  0.8208
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;Numerical (Based on real shape of the crystal) absorption
correction was parformed on CrystalClear (Rigaku Inc., 2007)
with FS_ABSCOR method.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_description       Block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.725
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         9293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.725
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1532P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1589
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6613
_reflns_number_total             9293
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00733a2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7704090--7704094.cif.
;
_cod_database_code               7704092
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.777
_shelx_estimated_absorpt_t_max   0.889
_diffrn_number_total             9293
_diffrn_reflns_av_sigmai/deti    0.0769