Hexakis(<i>N</i>,<i>N</i>-dimethylformamide-<i>O</i>)nickel(II) Bis(tetrafluoroborate)
Li, Wan-Sheung; Blake, Alexander J.; Champness, Neil R.; Schröder, Martin; Bruce, Duncan W.; Acta Crystallographica Section C 54 (1998) 349–351; doi:10.1107/S010827019701398X

data_2007046
_publ_section_title
;
 Hexakis(<i>N</i>,<i>N</i>-dimethylformamide-<i>O</i>)nickel(II)
 Bis(tetrafluoroborate)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              349
_journal_page_last               351
_journal_paper_doi               10.1107/S010827019701398X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Ni(C3 H7 N O)6] (B F4)2'
_chemical_formula_moiety         '[Ni(C3H7NO)6] (BF4)2'
_chemical_formula_sum            'C18 H42 B2 F8 N6 Ni O6'
_chemical_formula_weight         670.91
_chemical_name_systematic
;
[Hexakis(N,N-dimethylformamido)nickel(II)] bis(tetrafluoroborate)
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.88(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.612(3)
_cell_length_b                   10.715(3)
_cell_length_c                   20.636(4)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      12.5
_cell_volume                     3226.8(13)
_computing_cell_refinement       STADI-4
_computing_data_collection       'STADI-4 (Stoe & Cie, 1995a)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1995b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type
;
Stoe Stadi-4 four-circle diffractometer with Oxford Cryosystems open-flow
cryostat (Cosier & Glazer, 1986)
;
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7347
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        'variations +-4'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   '\y scans (North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.94
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5691
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.019P)^2^+12.50P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                4045
_reflns_number_total             5691
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ab1501.cif
_cod_data_source_block           nitrs3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.019P)^2^+12.50P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.019P)^2^+12.50P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3226.9(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007046