Novel nickel(ii) complexes of sterically modified linear N4 ligands: effect of ligand stereoelectronic factors and solvent of coordination on nickel(ii) spin-state and catalytic alkane hydroxylation.
Sankaralingam, Muniyandi; Vadivelu, Prabha; Palaniandavar, Mallayan; Dalton transactions (Cambridge, England : 2003)  (2017) –; doi:10.1039/c7dt00576h

data_7043796
_publ_section_title
;
 Novel nickel(ii) complexes of sterically modified linear N4 ligands:
 effect of ligand stereoelectronic factors and solvent of coordination on
 nickel(ii) spin-state and catalytic alkane hydroxylation.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/c7dt00576h
_journal_year                    2017
_chemical_formula_sum            'C69 H68 B2 N6 Ni'
_chemical_formula_weight         1061.60
_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
_audit_update_record
;
2017-03-28 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.268(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6625(4)
_cell_length_b                   13.6676(4)
_cell_length_c                   35.5420(11)
_cell_measurement_reflns_used    9180
_cell_measurement_temperature    149.9
_cell_measurement_theta_max      29.231
_cell_measurement_theta_min      2.639
_cell_volume                     5641.4(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      149.9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'Xcalibur, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.1596
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            30859
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.296
_diffrn_reflns_theta_min         2.644
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.47611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.00083(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         13214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1458
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0055P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0921
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6966
_reflns_number_total             13214
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00576h2.cif
_cod_data_source_block           shelx
_cod_original_formula_sum        ' C69 H68 B2 N6 Ni '
_cod_database_code               7043796
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              95229