Steric Hindrance in a Mixed Solvated Nickel(II) Complex: Bis(acetonitrile-<i>N</i>)tetrakis(<i>N</i>,<i>N</i>-dimethylacetamide-<i>O</i>)nickel(II) Bis(tetrafluoroborate)
Suzuki, Honoh; Ishiguro, Shin-ichi; Acta Crystallographica Section C 53 (1997) 1602–1605; doi:10.1107/S0108270197009463

data_2006656
_publ_section_title
;Steric Hindrance in a Mixed Solvated Nickel(II) Complex:
 Bis(acetonitrile-<i>N</i>)tetrakis(<i>N</i>,<i>N</i>-dimethylacetamide-<i>O</i>)nickel(II)
 Bis(tetrafluoroborate)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1602
_journal_page_last               1605
_journal_paper_doi               10.1107/S0108270197009463
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Ni(C2 H3  N)2 (C4 H9 N O)4 ] (B F4)2'
_chemical_formula_moiety         'C20 H42 N6 Ni O4,2(B F4)'
_chemical_formula_structural     '[Ni(C H3 C N)2((C H3)2N C O C H3)4](B F4)2'
_chemical_formula_sum            'C20 H42 B2 F8 N6 Ni O4'
_chemical_formula_weight         662.93
_chemical_name_systematic
;
bis(acetonitrile)tetrakis(N,N-dimethylacetamide)nickel(II) 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'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.24(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.892(3)
_cell_length_b                   19.706(5)
_cell_length_c                   11.842(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      11
_cell_volume                     1603.9(9)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4880
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.459
_refine_diff_density_min         -0.663
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.152
_refine_ls_goodness_of_fit_obs   1.116
_refine_ls_hydrogen_treatment
'H atoms treated by a mixture of constrained and independent refinement'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_restrained_S_obs      1.116
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_obs          .0614
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0731P)^2^ + 1.7845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1825
_refine_ls_wR_factor_obs         .1453
_reflns_number_observed          3256
_reflns_number_total             4678
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            de1060.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^) +
(0.0731P)^2^ + 1.7845P] 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^) + (0.0731P)^2^ +
1.7845P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006656