Hexakis(<i>N</i>,<i>N</i>-dimethylacetamide)nickel(II) bis(tetrafluoroborate) 0.17-hydrate
Suzuki, Honoh; Ishiguro, Shin-ichi; Acta Crystallographica Section E 62 (2006) m505–m507; doi:10.1107/S1600536806004612

data_2208363
_publ_section_title
;
 Hexakis(<i>N</i>,<i>N</i>-dimethylacetamide)nickel(II)
 bis(tetrafluoroborate) 0.17-hydrate
;
_journal_coeditor_code           IS6285
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m505
_journal_page_last               m507
_journal_paper_doi               10.1107/S1600536806004612
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C4 H9 N O)6] (B F4)2, 0.17H2 O'
_chemical_formula_moiety         'C24 H54 N6 Ni O6 2+, 2B F4 -, 0.17H2 O'
_chemical_formula_sum            'C24 H54.34 B2 F8 N6 Ni O6.17'
_chemical_formula_weight         758.13
_chemical_name_systematic
;
Hexakis(N,N-dimethylacetamide)nickel(II) bis(tetrafluoroborate) 0.17-hydrate
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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            1
_cell_length_a                   12.334(6)
_cell_length_b                   12.334(6)
_cell_length_c                   7.030(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    149(2)
_cell_measurement_theta_max      14.92
_cell_measurement_theta_min      13.24
_cell_volume                     926.2(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1990)
;
_computing_data_reduction        'MSC/AFC Diffractometer Control Software'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      149(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'Rigaku AFC-5'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1858
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        5.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             399.7
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.794
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1588
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0605
_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^)+(0.105P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1529
_reflns_number_gt                1468
_reflns_number_total             1588
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is6285.cif
_cod_data_source_block           I
_cod_database_code               2208363
_cod_database_fobs_code          2208363