Tris(propane-1,3-diamine)nickel(II) bis(tetrafluoroborate)
Roger D. Willett; Firas F. Awwadi; Acta Crystallographica Section E 58 (2002) m471–m472; doi:10.1107/S1600536802014113

data_2201443
_publ_section_title
;
 Tris(propane-1,3-diamine)nickel(II) bis(tetrafluoroborate)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m471
_journal_page_last               m472
_journal_paper_doi               10.1107/S1600536802014113
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ni (C9 H30 N6)] (B F4)2'
_chemical_formula_moiety         'C9 H30 N6 Ni 2+, 2B1 F4 1-'
_chemical_formula_sum            'C9 H30 B2 F8 N6 Ni'
_chemical_formula_weight         454.72
_chemical_name_systematic
;
 Tris(propane-1,3-diamine)nickel(II) tetrafluoroborate.
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXTL v. 5.10'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.2751(14)
_cell_length_b                   15.498(2)
_cell_length_c                   16.835(2)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15.96
_cell_measurement_theta_min      2.43
_cell_volume                     3985.4(8)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1996)'
_computing_data_reduction        'SHELXTL (Bruker, 1996)'
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  'XCIF in SHELXTL'
_computing_structure_refinement  'XL in SHELXTL'
_computing_structure_solution    'XS in SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Siemens P2~1~ upgraded to P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0957
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4877
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        'no decay was observed'
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  0.7417
_exptl_absorpt_correction_T_min  0.6544
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Bruker, 1996)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         3503
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1529
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0507P)^2^+0.8993P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                1657
_reflns_number_total             3503
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6130.cif
_cod_data_source_block           I
_cod_original_cell_volume        3985.6(8)
_cod_database_code               2201443
_cod_database_fobs_code          2201443