Structural, Spectroscopic, and Magnetic Study of Bis(9,10-dihydro-9-oxo-10-acridineacetate)bis(imidazole)bis(methanol) Nickel(II)
Dobrzyńska, Danuta; Jerzykiewicz, Lucjan B.; Duczmal, Marek; Wojciechowska, Agnieszka; Jabłońska, Katarzyna; Palus, Jerzy; Ożarowski, Andrzej; Inorganic Chemistry 45 (2006) 10479–10486; doi:10.1021/ic060886t

data_4332820
_publ_section_title
;
 Structural, Spectroscopic, and Magnetic Study of
 Bis(9,10-dihydro-9-oxo-10-acridineacetate)bis(imidazole)bis(methanol)
 Nickel(II)
;
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10479
_journal_page_last               10486
_journal_paper_doi               10.1021/ic060886t
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C19 H18 N3 Ni0.5 O4'
_chemical_formula_weight         381.72
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.210(5)
_cell_angle_beta                 93.480(5)
_cell_angle_gamma                93.980(5)
_cell_formula_units_Z            2
_cell_length_a                   7.711(5)
_cell_length_b                   8.913(5)
_cell_length_c                   12.485(5)
_cell_measurement_temperature    293(2)
_cell_volume                     842.7(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3097
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.642
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             398
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                2691
_reflns_number_total             2922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060886tsup1.cif
_cod_data_source_block           dobrzynska
_cod_original_formula_sum        'C19 H18 N3 Ni0.50 O4'
_cod_database_code               4332820