Crystal structure of bis(acetato-κO)-bis(1-(pyridin-2-yl)ethan-1-one oxime-κ2 N,N′)nickel(II), C18H22N4NiO6
Zuo, Jian; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 329–330; doi:10.1515/ncrs-2017-0337

data_8106143
_publ_section_title
;
 Crystal structure of bis(acetato-\kO)-bis(1-(pyridin-2-yl)ethan-1-one
 oxime-\k2 N,N&#x2032;)nickel(II), C18H22N4NiO6
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              329
_journal_page_last               330
_journal_paper_doi               10.1515/ncrs-2017-0337
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C18 H22 N4 Ni O6'
_chemical_formula_weight         449.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                89.829(3)
_cell_angle_beta                 71.931(2)
_cell_angle_gamma                74.243(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3398(13)
_cell_length_b                   9.9707(11)
_cell_length_c                   12.0063(18)
_cell_measurement_reflns_used    2218
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.195
_cell_measurement_theta_min      2.393
_cell_volume                     1019.0(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5320
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.791
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0696P)^2^+0.2946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1305
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2726
_reflns_number_total             3535
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0337_suppl.cif
_cod_data_source_block           070612c
_cod_database_code               8106143
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.692
_shelx_estimated_absorpt_t_max   0.818
_shelx_res_checksum              86277
_shelx_hkl_checksum              15328