Bis(μ-acetato)(μ-2,6-bis{[(2-hydroxyethyl)(2-pyridylmethyl)amino]methyl}-4-methylphenolato)dinickel(II) hexafluorophosphate hemihydrate
Chen, Jing-Wen; Liu, Bin; Chen, Xiao-Qing; Li, Yi-Zhi; Acta Crystallographica Section C 63 (2007) m42–m44; doi:10.1107/S0108270106053480

data_2015811
_publ_section_title
;Bis(\m-acetato)(\m-2,6-bis{[(2-hydroxyethyl)(2-pyridylmethyl)amino]methyl}-4-methylphenolato)dinickel(II)
 hexafluorophosphate hemihydrate
;
_journal_coeditor_code           LN3026
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m42
_journal_page_last               m44
_journal_paper_doi               10.1107/S0108270106053480
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ni2 (C25 H31 N4 O3) (C2 H3 O2)2] P F6, 0.5H2 O'
_chemical_formula_moiety         '(C29 H37 N4 Ni2 O7 +), (F6 P -), 0.5(H2 O)'
_chemical_formula_sum            'C29 H38 F6 N4 Ni2 O7.5 P'
_chemical_formula_weight         825.025
_chemical_melting_point          509.6(5)
_chemical_name_systematic
;
Bis(\m-acetato)(\m-2,6-bis{[(2-hydroxyethyl)(2-pyridylmethyl)amino]methyl}-
4-methylphenolato)dinickel(II) hexafluorophosphate hemihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.914(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.7776(19)
_cell_length_b                   17.191(2)
_cell_length_c                   25.513(3)
_cell_measurement_reflns_used    804
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      15.73
_cell_measurement_theta_min      2.44
_cell_volume                     6903.8(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            36723
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3400
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.419
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     916
_refine_ls_number_reflns         13513
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0298P)^2^+5.0551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                9603
_reflns_number_total             13513
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3026.cif
_cod_data_source_block           I
_cod_original_cell_volume        6904.0(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C29 H38 F6 N4 Ni2 O7.5 P1'
_cod_database_code               2015811
_cod_database_fobs_code          2015811