Crystal structure of N,O-(1-methyl-3-oxobutyliden)-N',N"-(1-methyl- 2-isonitroso-3-oxo-3-phenyl-propyliden)ethylenediaminenickel(II), Ni(C~17~H~19~N~3~O~3~)
Y.-L. Feng; G.-J. Zhang; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 97–98; doi:

data_8101713
_publ_section_title
;
Crystal structure of N,O-(1-methyl-3-oxobutyliden)-N',N"-(1-methyl-
2-isonitroso-3-oxo-3-phenyl-propyliden)ethylenediaminenickel(II), 
Ni(C~17~H~19~N~3~O~3~)
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              97
_journal_page_last               98
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C17 H19 N3 Ni O3'
_chemical_formula_weight         372.06
_chemical_name_systematic
; 
N,O-(1-methyl-3-oxobutyliden)-N',N"-(1-methyl-2-isonitroso-
3-oxo-3-phenyl-propyliden)ethylenediaminenickel(II)
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   23.241(3)
_cell_length_b                   23.241(3)
_cell_length_c                   17.080(3)
_cell_measurement_temperature    293(2)
_cell_volume                     7990(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23967
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.112
_exptl_absorpt_correction_T_max  0.8083
_exptl_absorpt_correction_T_min  0.6648
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3492
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1644
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1302P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2050
_refine_ls_wR_factor_ref         0.2430
_reflns_number_gt                2114
_reflns_number_total             4045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1449.cff
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               8101713